Crystallography Open Database

Information card for entry 7243970

Preview

Coordinates	7243970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H25 N5 O2
Calculated formula	C30 H27 N5 O2
SMILES	Oc1ccc(C(=O)N/N=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.N#CC.N#CC
Title of publication	A triphenylamine derivative and its Cd(ii) complex with high-contrast mechanochromic luminescence and vapochromism
Authors of publication	Liang, Qiong-Fang; Zheng, Han-Wen; Yang, Dong-Dong; Zheng, Xiang-Jun
Journal of publication	CrystEngComm
Year of publication	2022
Journal volume	24
Journal issue	3
Pages of publication	543 - 551
a	11.5136 ± 0.0005 Å
b	14.4562 ± 0.0005 Å
c	16.368 ± 0.0006 Å
α	75.824 ± 0.003°
β	85.556 ± 0.003°
γ	89.48 ± 0.003°
Cell volume	2633.3 ± 0.18 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0949
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1927
Weighted residual factors for all reflections included in the refinement	0.2035
Goodness-of-fit parameter for all reflections included in the refinement	1.249
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
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7243970.cif
272629	2022-02-04	cif/ Updating files of 7243970, 7243971 Original log message: Adding full bibliography for 7243970--7243971.cif.	7243970.cif
270893	2021-11-27	cif/ Adding structures of 7243970, 7243971 via cif-deposit CGI script.	7243970.cif