Crystallography Open Database

Information card for entry 4505303

Preview

Coordinates	4505303.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H100 O13
Calculated formula	C70 H93 O13
SMILES	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CC(=O)O)C)C.O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CC(=O)O)C)C.O=C(c1ccccc1)C.O=C(c1ccccc1)C.O=C(c1ccccc1)C
Title of publication	Systematic Structural Study of Asymmetric Supramolecular Assembly by a Series of Bile Acid Derivatives with Different Side-Chain Lengths
Authors of publication	Kato, Kazuaki; Sugahara, Michihiro; Tohnai, Norimitsu; Sada, Kazuki; Miyata, Mikiji
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	2
Pages of publication	263
a	11.711 ± 0.001 Å
b	15.748 ± 0.008 Å
c	10.514 ± 0.001 Å
α	101.75 ± 0.02°
β	113.468 ± 0.007°
γ	105.05 ± 0.02°
Cell volume	1611.2 ± 0.9 Å³
Cell temperature	211.5 K
Number of distinct elements	3
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.2651
Goodness-of-fit parameter for all reflections included in the refinement	1.247
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4505303.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505303.cif
102833	2014-02-24	cif/4 Fixing several formula and Z values.	4505303.cif
51381	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505301, 4505302, 4505303, 4505304, 4505305, 4505306 via cif-deposit CGI script.	4505303.cif