Crystallography Open Database

Information card for entry 7230272

Preview

Coordinates	7230272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H38 Fe N12 O5.9
Calculated formula	C27 H33.588 Fe N12 O5.9
Title of publication	Structural phase diagrams and isomerism inflexible honeycomb-like 2D hydrogen bonded solid solutions
Authors of publication	Hu, Bo-Wen; Ferlay, Sylvie; Gruber-Kyritsakas, Nathalie; Hosseini, Mir Wais
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	13
Pages of publication	1853
a	7.0887 ± 0.0001 Å
b	35.4699 ± 0.0007 Å
c	12.8214 ± 0.0002 Å
α	90°
β	94.72 ± 0.001°
γ	90°
Cell volume	3212.82 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1179
Weighted residual factors for all reflections included in the refinement	0.1237
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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