Crystallography Open Database

Information card for entry 4119998

4119997 << 4119998 >> 4119999

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Structure parameters

Formula	C76 H66 B2 O4
Calculated formula	C76 H66 B2 O4
Title of publication	A Pentacoordinate Boron-Containing π-Electron System with Cl-B-Cl Three-Center Four-Electron Bonds
Authors of publication	Chuandong Dou; Shohei Saito; Shigehiro Yamaguchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	9346 - 9349
a	14.436 ± 0.006 Å
b	14.773 ± 0.006 Å
c	15.043 ± 0.006 Å
α	93.3 ± 0.005°
β	111.392 ± 0.006°
γ	93.171 ± 0.005°
Cell volume	2972 ± 2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1043
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.2201
Weighted residual factors for all reflections included in the refinement	0.239
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119998.cif
178970	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/99.	4119998.cif
104789	2014-03-11	cif/ Adding structures of 4119998 via cif-deposit CGI script.	4119998.cif