Crystallography Open Database

Information card for entry 7003443

Preview

Coordinates	7003443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68.5 H52 B4 Br8 Cl4 N4 O
Calculated formula	C58 H40 B4 Br8 Cl4 N4 O
SMILES	B12OB3[n]4c5C(=c6n1c(=C(c1[n]2c(=C(c2n3c(C(=c4cc5)c3ccc(cc3)Cl)cc2)c2ccc(cc2)Cl)cc1)c1ccc(cc1)Cl)cc6)c1ccc(cc1)Cl.[B](Br)(Br)(Br)[Br-].[B](Br)(Br)(Br)[Br-].c1(ccccc1)C.c1(ccccc1)C
Title of publication	Porphyrin complexes containing coordinated BOB groups: synthesis, chemical reactivity and the structure of [BOB(tpClpp)]2+
Authors of publication	Belcher, Warwick J.; Hodgson, Michael C.; Sumida, Kenji; Torvisco, Ana; Ruhlandt-Senge, Karin; Ware, D. C.; Boyd, P. D. W.; Brothers, P. J.
Journal of publication	Dalton Transactions
Year of publication	2008
Journal issue	12
Pages of publication	1602 - 1614
a	15.2434 ± 0.0002 Å
b	18.205 ± 0.0003 Å
c	25.7639 ± 0.0001 Å
α	85.711 ± 0.001°
β	82.19 ± 0.001°
γ	81.76 ± 0.001°
Cell volume	6999.03 ± 0.15 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1382
Residual factor for significantly intense reflections	0.0943
Weighted residual factors for significantly intense reflections	0.2421
Weighted residual factors for all reflections included in the refinement	0.2826
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179738 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/34.	7003443.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7003443.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7003443.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.	7003443.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7003443.cif