Crystallography Open Database

Information card for entry 7242240

Preview

Coordinates	7242240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H50 Ca N2 O15
Calculated formula	C22 H50 Ca N2 O15
SMILES	[Ca]1234([O]=C(NCCC(=O)[O-])[C@@H](C(C)(C)C[OH]3)[OH]2)([O]=C([C@@H](C(C)(C[OH]1)C)[OH]4)NCCC(=O)[O-])([OH]C)[OH]C.CO.CO.O
Title of publication	Optimizing the morphology of calcium d-pantothenate by controlling phase transformation processes
Authors of publication	Han, Dandan; Du, Shichao; Wu, Songgu; Ouyang, Ruiling; Gong, Junbo
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	10
Pages of publication	2162 - 2173
a	12.428 ± 0.003 Å
b	13.933 ± 0.003 Å
c	18.288 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3166.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1205
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1636
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
263718 (current)	2021-04-05	cif/ Updating files of 7242240 Original log message: Adding full bibliography for 7242240.cif.	7242240.cif
261785	2021-02-05	cif/ Adding structures of 7242240 via cif-deposit CGI script.	7242240.cif