Crystallography Open Database

Information card for entry 7041068

Preview

Coordinates	7041068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H94 B2 Ce2 K2 N20 O2
Calculated formula	C106 H94 B2 Ce2 K2 N20 O2
SMILES	c12=C(c3ccc4c5ccc6n5[Ce]578([n]1c(C(=c1n5c(=C6c5c(C)cc(cc5C)C)cc1)c1ccc(OC)cc1)cc2)(n34)[n]1cccn1[BH](n1[n]7ccc1)n1[n]8ccc1)c1c(C)cc(cc1C)C.[K+]
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	11.1309 ± 0.0005 Å
b	13.3627 ± 0.0006 Å
c	19.9803 ± 0.0008 Å
α	107.04 ± 0.002°
β	103.868 ± 0.002°
γ	97.317 ± 0.002°
Cell volume	2695.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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.	7041068.cif
187701	2016-10-31	cif/ Adding structures of 7041067, 7041068, 7041069, 7041070, 7041071 via cif-deposit CGI script.	7041068.cif