Crystallography Open Database

Information card for entry 1550836

Preview

Coordinates	1550836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 N2 O2 S
Calculated formula	C27 H22 N2 O2 S
SMILES	S(=O)(C)C.Oc1c(c2nc3c([nH]2)c2c(c4c3cccc4)cccc2)c2ccccc2cc1
Title of publication	Multitasking behaviour of a small organic compound: solid state bright white-light emission, mechanochromism and ratiometric sensing of Al( <scp>iii</scp> ) and pyrophosphate
Authors of publication	Sinha, Sanghamitra; Chowdhury, Bijit; Ghorai, Uttam Kumar; Ghosh, Pradyut
Journal of publication	Chemical Communications
Year of publication	2019
Journal volume	55
Journal issue	35
Pages of publication	5127 - 5130
a	6.8651 ± 0.0005 Å
b	19.3795 ± 0.0013 Å
c	18.327 ± 0.0013 Å
α	90°
β	99.218 ± 0.002°
γ	90°
Cell volume	2406.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1782
Weighted residual factors for all reflections included in the refinement	0.1858
Goodness-of-fit parameter for all reflections included in the refinement	1.219
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1550836.cif
214490	2019-04-05	cif/ Adding structures of 1550836 via cif-deposit CGI script.	1550836.cif