Crystallography Open Database

Information card for entry 7212522

Preview

Coordinates	7212522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H48 O16
Calculated formula	C32 H48 O16
SMILES	[C@H]12[C@H](CCCO2)OC(=O)COC[C@@H]2[C@H](CCCO2)OC(=O)COC[C@@H]2[C@H](CCCO2)OC(=O)COC[C@@H]2[C@H](CCCO2)OC(=O)COC1
Title of publication	Crystal structures of self-assembled nanotubes from flexible macrocycles by weak interactions
Authors of publication	Carrillo, Romen; López-Rodríguez, Matías; Martín, Víctor S.; Martín, Tomás
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	11
Pages of publication	3676
a	18.443 ± 0.007 Å
b	7.313 ± 0.005 Å
c	15.038 ± 0.006 Å
α	90°
β	122.19 ± 0.05°
γ	90°
Cell volume	1716.5 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7212519
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	7212522.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7212522.cif
93077	2014-01-12	cif/ Adding structures of 7212517, 7212518, 7212519, 7212520, 7212521, 7212522 via cif-deposit CGI script.	7212522.cif