Crystallography Open Database

Information card for entry 4021894

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Structure parameters

Formula	C56.5 H41.5 Cl7.5 N3 O3
Calculated formula	C54 H39 N3 O3
SMILES	O(c1ccc(c2ccc(c3cc(c4ccc(cc4)c4ccc(OC)c5ncccc45)cc(c4ccc(cc4)c4ccc(OC)c5ncccc45)c3)cc2)c2c1nccc2)C
Title of publication	Diboron and Triboron Compounds Based on Linear and Star-Shaped Conjugated Ligands with 8-Hydroxyquinolate Functionality: Impact of Intermolecular Interaction and Boron Coordination on Luminescence
Authors of publication	Yi Cui; Suning Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	6485 - 6496
a	12.403 ± 0.004 Å
b	13.052 ± 0.004 Å
c	18.606 ± 0.006 Å
α	104.016 ± 0.007°
β	102.524 ± 0.006°
γ	103.065 ± 0.006°
Cell volume	2726.6 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1836
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1966
Weighted residual factors for all reflections included in the refinement	0.2263
Goodness-of-fit parameter for all reflections included in the refinement	0.761
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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