Crystallography Open Database

Information card for entry 7244270

Preview

Coordinates	7244270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H42.67 Cl2 Cu N10 O8.33
Calculated formula	C42 H42 Cl2 Cu N10 O8.33333
SMILES	[Cu]1234([n]5c(cccc5C(=[N]2Nc2ccccc2)C)C(=[N]1Nc1ccccc1)C)[n]1c(cccc1C(=[N]4Nc1ccccc1)C)C(=[N]3Nc1ccccc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
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	17.0485 ± 0.0004 Å
b	21.1841 ± 0.0006 Å
c	17.4301 ± 0.0005 Å
α	90°
β	94.546 ± 0.002°
γ	90°
Cell volume	6275.2 ± 0.3 Å³
Cell temperature	120 ± 0.4 K
Ambient diffraction temperature	120 ± 0.4 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1593
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
272181 (current)	2022-01-21	cif/ Adding structures of 7244266, 7244267, 7244268, 7244269, 7244270, 7244271, 7244272, 7244273 via cif-deposit CGI script.	7244270.cif