Crystallography Open Database

Information card for entry 1519386

1519385 << 1519386 >> 1519387

Preview

Coordinates	1519386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H64 Cl5 Fe Mo N P2
Calculated formula	C39 H64 Cl5 Fe Mo N P2
SMILES	[Mo]12(Cl)(Cl)(Cl)[P](Cc3[n]2c(C[P]1(C(C)(C)C)C(C)(C)C)cc(c3)CC[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)(C(C)(C)C)C(C)(C)C.ClCCl.CCCCCC
Title of publication	Nitrogen fixation catalyzed by ferrocene-substituted dinitrogen-bridged dimolybdenum‒dinitrogen complexes: unique behavior of ferrocene moiety as redox active site
Authors of publication	Kuriyama, Shogo; Arashiba, Kazuya; Nakajima, Kazunari; Tanaka, Hiromasa; Yoshizawa, Kazunari; Nishibayashi, Yoshiaki
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	7
Pages of publication	3940
a	13.2456 ± 0.0006 Å
b	15.6143 ± 0.0006 Å
c	24.2272 ± 0.0012 Å
α	90.538 ± 0.0013°
β	102.695 ± 0.0014°
γ	112.964 ± 0.001°
Cell volume	4475.5 ± 0.3 Å³
Cell temperature	198 K
Ambient diffraction temperature	198 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 significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.1751
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182022 (current)	2016-04-12	cif/1 Fixing some Z values and formulae	1519386.cif
143327	2015-07-10	cif/ Updating files of 1519383, 1519384, 1519385, 1519386, 1519387 Original log message: Adding full bibliography for 1519383--1519387.cif.	1519386.cif
135787	2015-05-09	cif/ Adding structures of 1519383, 1519384, 1519385, 1519386, 1519387 via cif-deposit CGI script.	1519386.cif