Crystallography Open Database

Information card for entry 4337316

Preview

Coordinates	4337316.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	6
Formula	C39 H45 B N2
Calculated formula	C39 H45 B N2
SMILES	N1(C(N(C=C1)c1c(cccc1C(C)C)C(C)C)=[B]1c2ccccc2c2ccccc12)c1c(cccc1C(C)C)C(C)C
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	11.3096 ± 0.0004 Å
b	14.8357 ± 0.0006 Å
c	20.1829 ± 0.0008 Å
α	90°
β	104.247 ± 0.001°
γ	90°
Cell volume	3282.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0498
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	4337316.cif
106271	2014-03-15	cif/ Adding structures of 4337315, 4337316, 4337317, 4337318, 4337319 via cif-deposit CGI script.	4337316.cif