Crystallography Open Database

Information card for entry 1574196

Preview

Coordinates	1574196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H55 I Mo N P2 S
Calculated formula	C35 H55 I Mo N P2 S
SMILES	[Mo]12(#N)(I)[S]3c4c([P]1(C(C)C)C(C)C)cc(cc4C(c1cc(cc([P]2(C(C)C)C(C)C)c31)C(C)(C)C)(C)C)C(C)(C)C
Title of publication	Dinitrogen reduction to ammonia with a pincer-Mo complex: new insights into the mechanism of nitride-to-ammonia conversion
Authors of publication	Mandal, Souvik; Zhou, Xiaoguang; Bruch, Quinton J.; Allen, Rachel N.; Giordano, Laurence W.; Walker, Nicholas J. I.; Emge, Thomas J.; Hasanayn, Faraj; Miller, Alexander J. M.; Malakar, Santanu; Goldman, Alan S.
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	17
Pages of publication	7347 - 7365
a	10.0985 ± 0.0017 Å
b	12.043 ± 0.002 Å
c	16.428 ± 0.003 Å
α	76.957 ± 0.003°
β	82.444 ± 0.003°
γ	73.782 ± 0.003°
Cell volume	1863.9 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1065
Residual factor for significantly intense reflections	0.0705
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300583 (current)	2025-07-06	cif/ Updating files of 1574195, 1574196, 1574197, 1574198, 1574199, 1574200 Original log message: Adding full bibliography for 1574195--1574200.cif.	1574196.cif
298543	2025-03-21	cif/ Adding structures of 1574195, 1574196, 1574197, 1574198, 1574199, 1574200 via cif-deposit CGI script.	1574196.cif