Crystallography Open Database

Information card for entry 4035541

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Structure parameters

Formula	C47 H66 B2 O2
Calculated formula	C47 H66 B2 O2
SMILES	O(CC(COB(c1ccccc1)c1c(cc(C(C)C)cc1C(C)C)C(C)C)(C)C)B(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccccc1
Title of publication	Donor-π-Acceptor Type Unsymmetrical Triarylborane-Based Fluorophores: Synthesis, Fluorescence Properties, and Photostability.
Authors of publication	Ito, Masato; Ito, Emi; Hirai, Masato; Yamaguchi, Shigehiro
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	8449 - 8456
a	9.299 ± 0.003 Å
b	26.511 ± 0.008 Å
c	17.725 ± 0.005 Å
α	90°
β	96.699 ± 0.004°
γ	90°
Cell volume	4340 ± 2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.1332
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1573
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4035541.cif
226989	2019-11-11	cif/ Adding structures of 4035541 via cif-deposit CGI script.	4035541.cif