Crystallography Open Database

Information card for entry 7246197

Preview

Coordinates	7246197.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H24 O4
Calculated formula	C31 H24 O4
SMILES	OC(=O)c1ccc(/C=C/c2c3c(c(c4c2cccc4)c2cc(OC)ccc2OC)cccc3)cc1
Title of publication	Flanking-donor-controlled diversity in mechanical-force-induced reversible fluorochromism and enhanced emission for carboxylic acid and ester linked solid-state emitters
Authors of publication	Chakraborty, Madhuparna; Chakravarty, Manab
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	7
Pages of publication	1126 - 1135
a	15.2306 ± 0.0002 Å
b	33.5647 ± 0.0005 Å
c	9.1666 ± 0.0001 Å
α	90°
β	93.316 ± 0.001°
γ	90°
Cell volume	4678.22 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1544
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
281451 (current)	2023-03-04	cif/ Updating files of 7246194, 7246195, 7246196, 7246197 Original log message: Adding full bibliography for 7246194--7246197.cif.	7246197.cif
280561	2023-01-25	cif/ Adding structures of 7246194, 7246195, 7246196, 7246197 via cif-deposit CGI script.	7246197.cif