Crystallography Open Database

Information card for entry 7233057

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Coordinates	7233057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H48 Cl4 N4 O12 Zn2
Calculated formula	C38 H36 Cl4 N4 O12 Zn2
Title of publication	A coloring tool for spiropyrans: solid state metal‒organic complexation versus salification
Authors of publication	Seiler, Vanessa Kristina; Robeyns, Koen; Tumanov, Nikolay; Cinčić, Dominik; Wouters, Johan; Champagne, Benoit; Leyssens, Tom
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	33
Pages of publication	4925
a	12.388 ± 0.006 Å
b	13.671 ± 0.007 Å
c	14.855 ± 0.008 Å
α	108.02 ± 0.05°
β	101.2 ± 0.04°
γ	101.01 ± 0.04°
Cell volume	2260 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	297 ± 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	0.2868
Residual factor for significantly intense reflections	0.1182
Weighted residual factors for significantly intense reflections	0.2032
Weighted residual factors for all reflections included in the refinement	0.247
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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