Crystallography Open Database

Information card for entry 1568083

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Coordinates	1568083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H68 Cl2 Mo N4
Calculated formula	C70 H68 Cl2 Mo N4
Title of publication	Catalytic reduction of dinitrogen to ammonia using molybdenum porphyrin complexes.
Authors of publication	Hegg, Alexander S.; Mercado, Brandon Q.; Miller, Alexander J. M.; Holland, Patrick L.
Journal of publication	Faraday discussions
Year of publication	2023
Journal volume	243
Journal issue	0
Pages of publication	429 - 449
a	19.8644 ± 0.001 Å
b	25.0963 ± 0.0009 Å
c	11.9054 ± 0.0009 Å
α	90°
β	105.033 ± 0.007°
γ	90°
Cell volume	5732 ± 0.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1623
Residual factor for significantly intense reflections	0.0974
Weighted residual factors for significantly intense reflections	0.2362
Weighted residual factors for all reflections included in the refinement	0.2844
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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