Crystallography Open Database

Information card for entry 4337315

Preview

Coordinates	4337315.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2
Formula	C40 H46 B Br Cl2 N2
Calculated formula	C40 H46 B Br Cl2 N2
SMILES	Br[B]1(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)c2c(cccc2)c2c1cccc2.ClCCl
Title of publication	Synthesis and luminescent properties of lewis base-appended borafluorenes.
Authors of publication	Berger, Christopher J.; He, Gang; Merten, Christian; McDonald, Robert; Ferguson, Michael J.; Rivard, Eric
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	3
Pages of publication	1475 - 1486
a	11.4012 ± 0.0004 Å
b	21.2295 ± 0.0008 Å
c	15.8472 ± 0.0006 Å
α	90°
β	103.602 ± 0.0005°
γ	90°
Cell volume	3728.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0518
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179476 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/73.	4337315.cif
106271	2014-03-15	cif/ Adding structures of 4337315, 4337316, 4337317, 4337318, 4337319 via cif-deposit CGI script.	4337315.cif