Crystallography Open Database

Information card for entry 7230269

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Coordinates	7230269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H76 Fe2 N24 O13
Calculated formula	C54 H65 Fe2 N24 O13
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	7.1019 ± 0.0003 Å
b	22.0731 ± 0.001 Å
c	20.6168 ± 0.001 Å
α	90°
β	92.075 ± 0.001°
γ	90°
Cell volume	3229.8 ± 0.3 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	0.0599
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.1404
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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