Crystallography Open Database

Information card for entry 7244266

Preview

Coordinates	7244266.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22.5 H25 Cl N5 O0.5
Calculated formula	C22.5 H25 Cl N5 O0.5
SMILES	[nH+]1c(cccc1C(=N\Nc1ccccc1)\C)/C(=N/Nc1ccccc1)C.O=C(C)C.[Cl-]
Title of publication	Multipurpose made colorimetric materials for amines, pH change and metal ion detection
Authors of publication	Bao, Lihong; Jones, Leighton O.; Garrote Cañas, Ana M.; Yan, Yunhan; Pask, Christopher M.; Hardie, Michaele J.; Mosquera, Martin A.; Schatz, George C.; Sergeeva, Natalia N.
Journal of publication	RSC Advances
Year of publication	2022
Journal volume	12
Journal issue	5
Pages of publication	2684 - 2692
a	35.1476 ± 0.0007 Å
b	7.20907 ± 0.00013 Å
c	16.4888 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4177.96 ± 0.14 Å³
Cell temperature	120 ± 0.2 K
Ambient diffraction temperature	120 ± 0.2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0958
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
272181 (current)	2022-01-21	cif/ Adding structures of 7244266, 7244267, 7244268, 7244269, 7244270, 7244271, 7244272, 7244273 via cif-deposit CGI script.	7244266.cif