Crystallography Open Database

Information card for entry 4519431

4519430 << 4519431 >> 4519432

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Structure parameters

Formula	C32 H59 N O4
Calculated formula	C32 H59 N O4
SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)[O-])C)C.[NH3+]CCCCCCCC
Title of publication	Probing the Relationship between Crystallization and Gelation by Using Ammonium Salts of Bile Acids
Authors of publication	Li, Puzhen; Zhang, Meng; Maris, Thierry; Zhu, X. X.; Wuest, James D.
Journal of publication	Crystal Growth & Design
Year of publication	2022
Journal volume	22
Pages of publication	3505 - 3517
a	11.8383 ± 0.0002 Å
b	7.727 ± 0.0001 Å
c	17.0565 ± 0.0003 Å
α	90°
β	104.126 ± 0.001°
γ	90°
Cell volume	1513.06 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
274931 (current)	2022-05-05	cif/ hkl/ Adding structures of 4519431 via cif-deposit CGI script.	4519431.cif 4519431.hkl