Crystallography Open Database

Information card for entry 4341124

Preview

Coordinates	4341124.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Pb(DOPO)2 . 2C6H6
Chemical name	Bis(2,4,6,8-tetra-tert-butyl-1,9-dioxophenoxazinato)lead(II) dibenzene solvate
Formula	C68 H88 N2 O6 Pb
Calculated formula	C68 H88 N2 O6 Pb
SMILES	[Pb]1234(Oc5c6N1c1c(Oc6c(cc5C(C)(C)C)C(C)(C)C)c(cc(c1O2)C(C)(C)C)C(C)(C)C)N1c2c(O3)c(cc(c2Oc2c1c(O4)c(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1
Title of publication	Metal and Ligand Effects on Bonding in Group 6 Complexes of Redox-Active Amidodiphenoxides
Authors of publication	Ranis, Leila G.; Werellapatha, Kalpani; Pietrini, Nicholas J.; Bunker, Bruce A.; Brown, Seth N.
Journal of publication	Inorganic Chemistry
Year of publication	2014
Pages of publication	140923084651005
a	18.2299 ± 0.0017 Å
b	16.8979 ± 0.0016 Å
c	39.677 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	12222 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
179514 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/11.	4341124.cif
124108	2014-09-23	cif/ Adding structures of 4341124, 4341125, 4341126, 4341127, 4341128, 4341129 via cif-deposit CGI script.	4341124.cif