Crystallography Open Database

Information card for entry 4117673

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Structure parameters

Formula	C27 H27 B
Calculated formula	C27 H27 B
SMILES	B12c3c4cccc3C(c3c1c(ccc3)C(c1c2c(C4(C)C)ccc1)(C)C)(C)C
Title of publication	Planarized Triarylboranes: Stabilization by Structural Constraint and Their Plane-to-Bowl Conversion
Authors of publication	Zhiguo Zhou; Atsushi Wakamiya; Tomokatsu Kushida; Shigehiro Yamaguchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4529 - 4532
a	9.8794 ± 0.001 Å
b	18.5005 ± 0.0018 Å
c	11.0075 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2011.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0808
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
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.	4117673.cif
178947	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 4/11/76.	4117673.cif
74794	2013-03-03	cif/ Adding structures of 4117673 via cif-deposit CGI script.	4117673.cif