Crystallography Open Database

Information card for entry 7244273

Preview

Coordinates	7244273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H38 Cl2 F12 N10 O12 Zn
Calculated formula	C46 H38 Cl2 F12 N10 O12 Zn
SMILES	[Zn]1234([n]5c(cccc5C(=[N]2Nc2ccc(OC(F)(F)F)cc2)C)C(=[N]1Nc1ccc(OC(F)(F)F)cc1)C)[n]1c(cccc1C(=[N]4Nc1ccc(OC(F)(F)F)cc1)C)C(=[N]3Nc1ccc(OC(F)(F)F)cc1)C.Cl(=O)(=O)(=O)[O-].Cl(=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	13.1544 ± 0.0004 Å
b	21.5464 ± 0.0004 Å
c	18.6498 ± 0.0006 Å
α	90°
β	109.32 ± 0.003°
γ	90°
Cell volume	4988.2 ± 0.3 Å³
Cell temperature	120.1 ± 0.4 K
Ambient diffraction temperature	120.1 ± 0.4 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
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
272181 (current)	2022-01-21	cif/ Adding structures of 7244266, 7244267, 7244268, 7244269, 7244270, 7244271, 7244272, 7244273 via cif-deposit CGI script.	7244273.cif