Crystallography Open Database

Information card for entry 4087897

Preview

Coordinates	4087897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H82 Cl2 Mn2 N4
Calculated formula	C66 H82 Cl2 Mn2 N4
SMILES	N1(c2c(cccc2C(C)C)C(C)C)C(=[Mn]2(c3ccccc3)[Cl][Mn](=C3N(C=CN3c3c(cccc3C(C)C)C(C)C)c3c(cccc3C(C)C)C(C)C)(c3ccccc3)[Cl]2)N(C=C1)c1c(cccc1C(C)C)C(C)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	15.016 ± 0.009 Å
b	12.006 ± 0.007 Å
c	17.858 ± 0.01 Å
α	90°
β	105.875 ± 0.008°
γ	90°
Cell volume	3097 ± 3 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1462
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	4087897.cif