Crystallography Open Database

Information card for entry 7236812

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Coordinates	7236812.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H52 Br2 N2 O2
Calculated formula	C47 H52 Br2 N2 O2
Title of publication	Towards enhancing spin states in doped arylamine compounds through extended planarity of the spin coupling moieties
Authors of publication	Skórka, Łukasz; Mouesca, Jean-Marie; Gosk, Jacek B.; Puźniak, Roman; Pécaut, Jacques; Maurel, Vincent; Kulszewicz-Bajer, Irena
Journal of publication	Journal of Materials Chemistry C
Year of publication	2017
Journal volume	5
Journal issue	26
Pages of publication	6563
a	17.5869 ± 0.0009 Å
b	11.4858 ± 0.0006 Å
c	20.3691 ± 0.0013 Å
α	90°
β	92.352 ± 0.005°
γ	90°
Cell volume	4111.1 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1269
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.158
Weighted residual factors for all reflections included in the refinement	0.1851
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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