Crystallography Open Database

Information card for entry 4336676

Preview

Coordinates	4336676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H74 B Mn N9 O4.5
Calculated formula	C69 H74 B Mn N9 O4.5
SMILES	CCOCC.[B]12(n3c(c(c4ccccc4)[n+](c4ccc(cc4)C(C)(C)C)n3)[Mn](c3n1n[n+](c3c1ccccc1)c1ccc(cc1)C(C)(C)C)(c1n2n[n+](c1c1ccccc1)c1ccc(cc1)C(C)(C)C)(C#[O])(C#[O])C#[O])c1ccccc1.O(CC)CC
Title of publication	A Tripodal Ligand Constructed from Mesoionic Carbene Donors
Authors of publication	Wei-Tsung Lee; Diane A. Dickie; Alejandro J. Metta-Magaña; Jeremy M. Smith
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12842 - 12846
a	30.4626 ± 0.0017 Å
b	27.5033 ± 0.0013 Å
c	17.7489 ± 0.001 Å
α	90°
β	93.601 ± 0.004°
γ	90°
Cell volume	14841.1 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1317
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1597
Weighted residual factors for all reflections included in the refinement	0.1828
Goodness-of-fit parameter for all reflections included in the refinement	0.982
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
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4336676.cif
179469	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/66.	4336676.cif
102683	2014-02-21	cif/ Adding structures of 4336676 via cif-deposit CGI script.	4336676.cif