Crystallography Open Database

Information card for entry 8101161

Preview

Coordinates	8101161.cif
External links	ChemSpider; PubChem

Structure parameters

Formula	C70 H90 N2 O6
Calculated formula	C70 H90 N2 O6
SMILES	O(CC(=O)N(CC)CC)c1c2cc(cc1Cc1c(OCc3ccccc3)c(Cc3c(OCC(=O)N(CC)CC)c(Cc4c(OCc5ccccc5)c(C2)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C
Title of publication	Crystal structure of 5,11,17,23-tetra(tert-butyl)-25,27-di(phenylmethoxy)- 26,28-di(diethylacetamido)calix[4]arene, C~70~H~90~N~2~O~6~
Authors of publication	Thuéry, Pierre; Nierlich, Martine; Abidi, Rym; Baklouti, Lassaad; Asfari, Zouhair; Vicens, Jacques
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2000
Journal volume	215
Journal issue	1
Pages of publication	65 - 68
a	15.4958 ± 0.0009 Å
b	17.9197 ± 0.001 Å
c	22.2069 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6166 ± 3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.062
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8101161.cif
202018	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8101161.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8101161.cif
102815	2014-02-23	cif/8/10/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101161.cif
100616	2014-02-06	cif/8/10/ (antanas@lokys.ibt.lt) Adding volume number.	8101161.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101161.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	8101161.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	8101161.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8101161.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	8101161.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	8101161.cif