Crystallography Open Database

Information card for entry 4341385

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Coordinates	4341385.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H28 Cl Fe N4
Calculated formula	C44 H28 Cl Fe N4
Title of publication	Intermolecular interactions in solid-state metalloporphyrins and their impacts on crystal and molecular structures.
Authors of publication	Hunter, Seth C.; Smith, Brenda A.; Hoffmann, Christina M.; Wang, Xiaoping; Chen, Yu-Sheng; McIntyre, Garry J.; Xue, Zi-Ling
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	21
Pages of publication	11552 - 11562
a	13.5374 ± 0.0002 Å
b	13.5374 ± 0.0002 Å
c	9.8247 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1800.49 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	79
Hermann-Mauguin space group symbol	I 4
Hall space group symbol	I 4
Residual factor for all reflections	0.0338
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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