Crystallography Open Database

Information card for entry 7233394

Preview

Coordinates	7233394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H28 I N O3
Calculated formula	C25 H28 I N O3
Title of publication	Large-sized benzo[e]indolium salt single crystals with high optical nonlinearity
Authors of publication	Shang, Shufang; Li, Ruian; Ping, Linjun; Luo, Wenzhen; Hai, Mingtan; Yang, Zhou; Wang, Dong; Cao, Hui; He, Wanli
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	37
Pages of publication	5626
a	8.3364 ± 0.0001 Å
b	24.4555 ± 0.0003 Å
c	11.4028 ± 0.0001 Å
α	90°
β	90.717 ± 0.001°
γ	90°
Cell volume	2324.52 ± 0.04 Å³
Cell temperature	173.01 ± 0.1 K
Ambient diffraction temperature	173.01 ± 0.1 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223500 (current)	2019-11-07	cif/ Updating files of 7233394, 7233395 Original log message: Adding full bibliography for 7233394--7233395.cif.	7233394.cif
217577	2019-08-18	cif/ Adding structures of 7233394, 7233395 via cif-deposit CGI script.	7233394.cif