Crystallography Open Database

Information card for entry 7044034

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Structure parameters

Chemical name	Boron difluoride complex of 5-(octyloxy)-2-(6-(dodecyloxy)benzo[d]oxazol-2-yl)phenol
Formula	C33 H48 B F2 N O4
Calculated formula	C33 H48 B F2 N O4
SMILES	[B]1(F)(F)Oc2c(c3oc4c([n]13)ccc(OCCCCCCCCCCCC)c4)ccc(OCCCCCCCC)c2
Title of publication	Fluorescent mesogenic boron difluoride complexes derived from heterocyclic benzoxazoles
Authors of publication	Lai, Chung K.; Chen, Ya-Wen; Lee, Gene-Hsiang
Journal of publication	Dalton Trans.
Year of publication	2017
a	8.2442 ± 0.0002 Å
b	10.5297 ± 0.0003 Å
c	36.7654 ± 0.001 Å
α	82.5934 ± 0.001°
β	87.0204 ± 0.0009°
γ	89.6139 ± 0.001°
Cell volume	3160.66 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1385
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.2831
Weighted residual factors for all reflections included in the refinement	0.3079
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044034.cif
199996	2017-08-30	cif/ Adding structures of 7044034 via cif-deposit CGI script.	7044034.cif