Crystallography Open Database

Information card for entry 7242368

Preview

Coordinates	7242368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 D2 O6 P2 S
Calculated formula	C36 H30 D2 O6 P2 S
Title of publication	Competing hydrogen-bonding interactions in a high-Tc organic molecular-ionic crystal with evident nonlinear optical response
Authors of publication	Xu, Wen-Tao; Liu, Jun-Chao; Zeng, Yu-Ling; Zhang, Hua; Wang, Zhong-Xia
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	13
Pages of publication	2509 - 2512
a	20.087 ± 0.003 Å
b	32.633 ± 0.005 Å
c	10.0097 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	6561.3 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.2133
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.2011
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
265967 (current)	2021-06-05	cif/ Updating files of 7242366, 7242367, 7242368 Original log message: Adding full bibliography for 7242366--7242368.cif.	7242368.cif
262901	2021-03-09	cif/ Adding structures of 7242366, 7242367, 7242368 via cif-deposit CGI script.	7242368.cif