Crystallography Open Database

Information card for entry 4087898

Preview

Coordinates	4087898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H58 Cl2 Mn2 N4
Calculated formula	C54 H58 Cl2 Mn2 N4
SMILES	c1c(C)c(N2C(=[Mn]3(c4ccccc4)[Cl][Mn](=C4N(C=CN4c4c(cc(cc4C)C)C)c4c(cc(cc4C)C)C)(c4ccccc4)[Cl]3)N(C=C2)c2c(cc(cc2C)C)C)c(cc1C)C
Title of publication	Synthesis and Reactivity of Manganese(II) Complexes Containing N-Heterocyclic Carbene Ligands
Authors of publication	Al-Afyouni, Malik H.; Krishnan, V. Mahesh; Arman, Hadi D.; Tonzetich, Zachary J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5088
a	9.895 ± 0.002 Å
b	11.7 ± 0.002 Å
c	12.259 ± 0.002 Å
α	116.149 ± 0.009°
β	98.265 ± 0.013°
γ	93.34 ± 0.015°
Cell volume	1248.9 ± 0.4 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 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	0.0509
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1087
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
237096 (current)	2019-11-24	cif/ Adding structures of 4087893, 4087894, 4087895, 4087896, 4087897, 4087898, 4087899 via cif-deposit CGI script.	4087898.cif