Crystallography Open Database

Information card for entry 4519434

4519433 << 4519434 >> 4519435

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Structure parameters

Formula	C27 H49 N O3
Calculated formula	C27 H49 N O3
SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCC(=O)[O-])C)C.[NH3+]CCC
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	9.8247 ± 0.0008 Å
b	7.5533 ± 0.0007 Å
c	17.2646 ± 0.0012 Å
α	90°
β	96.125 ± 0.005°
γ	90°
Cell volume	1273.87 ± 0.18 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	0.0868
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1487
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
274934 (current)	2022-05-05	cif/ hkl/ Adding structures of 4519434 via cif-deposit CGI script.	4519434.cif 4519434.hkl