Crystallography Open Database

Information card for entry 7112855

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Structure parameters

Formula	C26 H34 B2 Fe P2
Calculated formula	C26 H34 B2 Fe P2
SMILES	[Fe]123456789%10(B%11([CH]1=[CH]3C5[CH]7=[CH]9%11)p1c(c(c(c1C)C)C)C)B1([CH]2=[CH]4C6[CH]8=[CH]%101)p1c(c(c(c1C)C)C)C
Title of publication	Synthesis of a 1-boratabenzene-(2,3,4,5-tetramethylphosphole): towards a planar monophosphole.
Authors of publication	Bélanger-Chabot, Guillaume; Rioux, Philippe; Maron, Laurent; Fontaine, Frédéric-Georges
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	36
Pages of publication	6816 - 6818
a	7.0954 ± 0.0002 Å
b	13.2891 ± 0.0003 Å
c	13.6815 ± 0.0003 Å
α	90°
β	103.061 ± 0.001°
γ	90°
Cell volume	1256.68 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0512
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112855.cif
180242	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112855.cif
112125	2014-04-29	cif/ Adding structures of 7112855, 7112856, 7112857, 7112858 via cif-deposit CGI script.	7112855.cif