Crystallography Open Database

Information card for entry 1519383

1519382 << 1519383 >> 1519384

Preview

Coordinates	1519383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H116 Fe2 Mo2 N12 P4
Calculated formula	C72 H102 Fe2 Mo2 N12 P4
SMILES	[Mo]12([P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(cc(c3)[c]23[cH]4[Fe]56789%102([cH]2[cH]5[cH]6[cH]7[cH]82)[cH]3[cH]9[cH]4%10)C[P]1(C(C)(C)C)C(C)(C)C)([N]#N)([N]#N)[N]#[N][Mo]12([P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(cc(c3)[c]23[Fe]456789%10([cH]2[cH]%10[cH]9[cH]38)[cH]2[cH]4[cH]5[cH]6[cH]72)C[P]1(C(C)(C)C)C(C)(C)C)([N]#N)[N]#N.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	14.749 ± 0.003 Å
b	15.266 ± 0.003 Å
c	18.081 ± 0.004 Å
α	72.467 ± 0.005°
β	83.794 ± 0.004°
γ	81.014 ± 0.004°
Cell volume	3826.2 ± 1.4 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
143327 (current)	2015-07-10	cif/ Updating files of 1519383, 1519384, 1519385, 1519386, 1519387 Original log message: Adding full bibliography for 1519383--1519387.cif.	1519383.cif
135787	2015-05-09	cif/ Adding structures of 1519383, 1519384, 1519385, 1519386, 1519387 via cif-deposit CGI script.	1519383.cif