Crystallography Open Database

Information card for entry 7224575

Preview

Coordinates	7224575.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dipropylammonium D-(+)-10-camphorsulfonate
Formula	C16 H31 N O4 S
Calculated formula	C16 H31 N O4 S
SMILES	S(=O)(=O)([O-])C[C@]12CC[C@H](CC1=O)C2(C)C.[NH2+](CCC)CCC
Title of publication	Reversible phase transition triggered by order‒disorder transformations and distortions in dipropylammoniumd-(+)-10-camphorsulfonate
Authors of publication	Zhou, Yuelan; Chen, Tianliang; Sun, Zhihua; Zhang, Shuquan; Zhao, Sangen; Ji, Chengmin; Song, Cheng; Luo, Junhua
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	16
Pages of publication	2852
a	13.7632 ± 0.0003 Å
b	7.3472 ± 0.0002 Å
c	18.3748 ± 0.0004 Å
α	90°
β	107.385 ± 0.002°
γ	90°
Cell volume	1773.2 ± 0.08 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0292
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0857
Goodness-of-fit parameter for all reflections included in the refinement	0.992
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182655 (current)	2016-05-06	cif/ Updating files of 7224575, 7224576 Original log message: Adding full bibliography for 7224575--7224576.cif.	7224575.cif
178134	2016-03-11	cif/ Adding structures of 7224575, 7224576 via cif-deposit CGI script.	7224575.cif