Crystallography Open Database

Information card for entry 4126808

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Structure parameters

Formula	C50 H38 B2 N2 O2
Calculated formula	C50 H38 B2 N2 O2
SMILES	[B]1([n]2c(cccc2C)[C@]23OO[C@@]4(c5cccc1c25)c1[n]([B](c2c4c3ccc2)(c2ccccc2)c2ccccc2)c(ccc1)C)(c1ccccc1)c1ccccc1.[B]1([n]2c(cccc2C)[C@@]23OO[C@]4(c5cccc1c25)c1[n]([B](c2c4c3ccc2)(c2ccccc2)c2ccccc2)c(ccc1)C)(c1ccccc1)c1ccccc1
Title of publication	B-N Lewis Pair Functionalization of Anthracene: Structural Dynamics, Optoelectronic Properties, and O2 Sensitization.
Authors of publication	Liu, Kanglei; Lalancette, Roger A.; Jäkle, Frieder
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	20.978 ± 0.0005 Å
b	22.2093 ± 0.0005 Å
c	30.0446 ± 0.0007 Å
α	90°
β	105.289 ± 0.001°
γ	90°
Cell volume	13502.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1607
Residual factor for significantly intense reflections	0.0897
Weighted residual factors for significantly intense reflections	0.2339
Weighted residual factors for all reflections included in the refinement	0.2909
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126808.cif
204038	2017-12-08	cif/ Adding structures of 4126808 via cif-deposit CGI script.	4126808.cif