Crystallography Open Database

Information card for entry 7041067

Preview

Coordinates	7041067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H83 B Ce K N12 O7
Calculated formula	C71 H83 B Ce K N12 O7
SMILES	[Ce]12345(n6c7C(=c8n3c(cc8)=C(c3c(cc(cc3C)C)C)c3n2c(c2n1c(C(c1c(cc(cc1C)C)C)=c6cc7)cc2)cc3)c1ccc(OC)cc1)[n]1n(ccc1)[BH](n1[n]4ccc1)n1[n]5ccc1.[K]1234567[O]8CC[N]96CC[O]5CC[O]4CC[N]7(CC[O]3CC8)CC[O]2CC[O]1CC9
Title of publication	Control of clustering behavior in anionic cerium(iii) corrole complexes: from oligomers to monomers.
Authors of publication	Armstrong, Keith C.; Hohloch, Stephan; Lohrey, Trevor D.; Zarkesh, Ryan A.; Arnold, John; Anstey, Mitchell R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	46
Pages of publication	18653 - 18660
a	12.5047 ± 0.0008 Å
b	26.2009 ± 0.0018 Å
c	41.444 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	13578.5 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.1222
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
190112 (current)	2017-01-09	cif/ Updating files of 7041067, 7041068, 7041069, 7041070, 7041071 Original log message: Adding full bibliography for 7041067--7041071.cif.	7041067.cif
187701	2016-10-31	cif/ Adding structures of 7041067, 7041068, 7041069, 7041070, 7041071 via cif-deposit CGI script.	7041067.cif