Crystallography Open Database

Information card for entry 4111266

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Structure parameters

Formula	C37 H40 B2 O4
Calculated formula	C37 H40 B2 O4
SMILES	B1(Oc2c(cccc2)O1)c1cc2c(cc1)c1ccc(B3Oc4c(cccc4)O3)cc1C2(CCCCCC)CCCCCC
Title of publication	Self-Assembling Poly(dioxaborole)s as Blue-Emissive Materials
Authors of publication	Weijun Niu; Mark D. Smith; John J. Lavigne
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	16466 - 16467
a	10.2014 ± 0.0006 Å
b	10.9644 ± 0.0006 Å
c	13.9002 ± 0.0008 Å
α	90°
β	92.56 ± 0.001°
γ	90°
Cell volume	1553.22 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
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.	4111266.cif
178883	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 4/11/12.	4111266.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111266.cif
60791	2012-06-18	cif/ Adding structures of 4111266 via cif-deposit CGI script.	4111266.cif