Crystallography Open Database

Information card for entry 4026991

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Structure parameters

Formula	C44 H43 B O2
Calculated formula	C44 H43 B O2
SMILES	B(c1cc(c2ccc(cc2)OC)ccc1c1ccc(cc1)c1ccc(cc1)OC)(c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C
Title of publication	p-Quaterphenyls Laterally Substituted with a Dimesitylboryl Group: A Promising Class of Solid-State Blue Emitters
Authors of publication	Guang-Liang Fu; Hong-Yu Zhang; Yi-Qiao Yan; Cui-Hua Zhao
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1983 - 1990
a	8.4643 ± 0.0008 Å
b	15.585 ± 0.0014 Å
c	15.6693 ± 0.0014 Å
α	61.0011 ± 0.0009°
β	81.5729 ± 0.0011°
γ	75.0436 ± 0.001°
Cell volume	1746.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0951
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1769
Weighted residual factors for all reflections included in the refinement	0.2025
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4026991.cif
178448	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/69.	4026991.cif
81056	2013-04-13	cif/ Adding structures of 4026991 via cif-deposit CGI script.	4026991.cif