Crystallography Open Database

Information card for entry 4003128

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Structure parameters

Formula	C92 H72 B2 Cu2 F8 N4 O4 P4 S2
Calculated formula	C92 H72 B2 Cu2 F8 N4 O4 P4 S2
SMILES	c1(ccccc1)[P]1(c2ccccc2)c2ccccc2Oc2ccccc2[P](c2ccccc2)(c2ccccc2)[Cu]21[O]=S(c1ccccn1)c1cccc[n]21.c1ccccc1[P]1(c2ccccc2)c2ccccc2Oc2ccccc2[P](c2ccccc2)(c2ccccc2)[Cu]21[n]1ccccc1S(c1cccc[n]21)=O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Thermochromic Solid-State Emission of Dipyridyl Sulfoxide Cu(I) Complexes
Authors of publication	Brown, Christopher M.; Carta, Veronica; Wolf, Michael O.
Journal of publication	Chemistry of Materials
Year of publication	2018
Journal volume	30
Journal issue	16
Pages of publication	5786
a	10.2401 ± 0.0007 Å
b	19.7604 ± 0.0014 Å
c	21.4189 ± 0.0015 Å
α	101.991 ± 0.0016°
β	99.5004 ± 0.0016°
γ	99.8941 ± 0.0015°
Cell volume	4084.8 ± 0.5 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for all reflections	0.1013
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	0.9181
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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