Crystallography Open Database

Information card for entry 4350359

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Structure parameters

Common name	1-(dimesitylboryl)-8-(1-bora-9-oxa-anthryl)-naphthalene
Formula	C40 H36 B2 O
Calculated formula	C40 H36 B2 O
SMILES	B(c1cccc2cccc(B3c4ccccc4Oc4c3cccc4)c12)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Structural and electrochemical investigations of the high fluoride affinity of sterically hindered 1,8-bis(boryl)naphthalenes.
Authors of publication	Melaïmi, Mohand; Solé, Stéphane; Chiu, Ching-Wen; Wang, Huadong; Gabbaï, François P
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	20
Pages of publication	8136 - 8143
a	16.058 ± 0.014 Å
b	10.799 ± 0.01 Å
c	17.637 ± 0.016 Å
α	90°
β	100.28 ± 0.016°
γ	90°
Cell volume	3009 ± 5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1746
Weighted residual factors for all reflections included in the refinement	0.1953
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
301841 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/35/ Each referenced PubChem compound corresponds to the full crystal structure.	4350359.cif
239856	2019-11-25	cif/ Adding structures of 4350359 via cif-deposit CGI script.	4350359.cif