Crystallography Open Database

Information card for entry 4023212

Preview

Coordinates	4023212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C129 H109 Cl9 N8 Ni2 O4
Calculated formula	C129 H109 Cl9 N8 Ni2 O4
SMILES	c1(c2=C(c3ccc4C(=c5ccc6c7c8c(c(c9c(c1)[n]2[Ni](n89)(n34)[n]56)OC(=O)c1ccccc1)c(c1c7ccc(c1)C(C)(C)C)c1ccccc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1c2=C(c3ccc4C(=c5ccc6c7c8c(c(c9c(c1)[n]2[Ni](n89)(n34)[n]56)OC(=O)c1ccccc1)c(c1c7ccc(c1)C(C)(C)C)c1ccccc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Nonaromatic Corroles: Regioselectivity of Electrophilic Substitution
Authors of publication	Romain Ruppert; Christophe Jeandon; Henry J. Callot
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	694 - 700
a	13.64 ± 0.0007 Å
b	17.044 ± 0.0008 Å
c	25.384 ± 0.0016 Å
α	80.372 ± 0.002°
β	75.08 ± 0.002°
γ	77.676 ± 0.005°
Cell volume	5531.4 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2673
Residual factor for significantly intense reflections	0.1281
Weighted residual factors for significantly intense reflections	0.2947
Weighted residual factors for all reflections included in the refinement	0.3672
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
178411 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/32.	4023212.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4023212.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4023212.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4023212.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4023212.cif
762	2009-06-20	cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition.	4023212.cif