Crystallography Open Database

Information card for entry 1556892

Preview

Coordinates	1556892.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H40 Cu2 F2 N2 O8
Calculated formula	C54 H40 Cu2 F2 N2 O8
SMILES	[Cu]1234([O]=C(O[Cu]2([O]=C(O1)c1ccccc1)(OC(=[O]3)c1ccccc1)[O]=C(O4)c1ccccc1)c1ccccc1)[n]1ccc(cc1)[C@H]1[C@H](c2ccccc2F)[C@@H]([C@H]1c1ccccc1F)c1cc[n](cc1)[Cu]1234[O]=C(c5ccccc5)O[Cu]4([O]=C(O3)c3ccccc3)(OC(=[O]1)c1ccccc1)([O]=C(O2)c1ccccc1)[n]1ccc(cc1)[C@H]1[C@H](c2ccccc2F)[C@@H]([C@H]1c1ccccc1F)c1ccncc1
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	10.3725 ± 0.0005 Å
b	11.0398 ± 0.0005 Å
c	12.0294 ± 0.0005 Å
α	71.354 ± 0.001°
β	66.229 ± 0.001°
γ	65.356 ± 0.001°
Cell volume	1126.6 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	1556892.cif