Crystallography Open Database

Information card for entry 1556890

Preview

Coordinates	1556890.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H40 Cu2 F2 N2 O8
Calculated formula	C54 H40 Cu2 F2 N2 O8
SMILES	c1cc(cc[n]1[Cu]1234[O]=C(c5ccccc5)O[Cu]4([n]4ccc(cc4)/C=C/c4ccccc4F)([O]=C(O2)c2ccccc2)(OC(=[O]3)c2ccccc2)[O]=C(O1)c1ccccc1)/C=C/c1ccccc1F
Title of publication	Extraordinary anisotropic thermal expansion in photosalient crystals
Authors of publication	Yadava, Khushboo; Gallo, Gianpiero; Bette, Sebastian; Mulijanto, Caroline Evania; Karothu, Durga Prasad; Park, In-Hyeok; Medishetty, Raghavender; Naumov, Panče; Dinnebier, Robert E.; Vittal, Jagadese J.
Journal of publication	IUCrJ
Year of publication	2020
Journal volume	7
Journal issue	1
Pages of publication	83 - 89
a	24.9699 ± 0.0008 Å
b	12.1074 ± 0.0004 Å
c	15.4675 ± 0.0004 Å
α	90°
β	108.809 ± 0.001°
γ	90°
Cell volume	4426.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0789
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
246421 (current)	2020-01-01	cif/ Adding structures of 1556889, 1556890, 1556891, 1556892 via cif-deposit CGI script.	1556890.cif