Crystallography Open Database

Information card for entry 8103245

Preview

Coordinates	8103245.cif

Structure parameters

Formula	C59 H50 N2 O4
Calculated formula	C59 H50 N2 O4
SMILES	O(c1c2cc(n3cncc3)cc1Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1OCc1ccccc1)Cc1cccc(c1OCc1ccccc1)C2)Cc1ccccc1
Title of publication	Crystal structure of 5-(imidazol-1-yl)-25,26,27,28-tetrabenzyloxy-calix[4]arene (cone), C59H50N2O4
Authors of publication	Eric Brenner; Dominique Matt; Loïc Toupet
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	450
a	19.028 ± 0.003 Å
b	12.605 ± 0.001 Å
c	20.943 ± 0.003 Å
α	90°
β	114.91 ± 0.02°
γ	90°
Cell volume	4555.8 ± 1.3 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2828
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0846
Goodness-of-fit parameter for all reflections included in the refinement	0.584
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103245.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103245.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103245.cif
32587	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103245 via cif-deposit CGI script.	8103245.cif