Crystallography Open Database

Information card for entry 1568082

Preview

Coordinates	1568082.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59.5 H56 Mo N4 O
Calculated formula	C59.5 H56 Mo N4 O
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	11.8219 ± 0.0004 Å
b	13.2826 ± 0.0004 Å
c	16.6908 ± 0.0005 Å
α	93.563 ± 0.003°
β	98.612 ± 0.003°
γ	99.221 ± 0.003°
Cell volume	2547.86 ± 0.14 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0709
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1897
Weighted residual factors for all reflections included in the refinement	0.1955
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
286136 (current)	2023-09-05	cif/ Updating files of 1568082, 1568083 Original log message: Adding full bibliography for 1568082--1568083.cif.	1568082.cif
279810	2022-12-09	cif/ Adding structures of 1568082, 1568083 via cif-deposit CGI script.	1568082.cif