Crystallography Open Database

Information card for entry 1546789

Preview

Coordinates	1546789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H41 B2 N
Calculated formula	C40 H41 B2 N
SMILES	c12B(c3c(cc(cc3C)C)C)N3c4c(c2cccc1)cc(cc4c1ccccc1B3c1c(cc(cc1C)C)C)CCCC
Title of publication	Synthesis and Characterization of a Boron-Nitrogen-Boron Zigzag-Edged Benzo[fg]tetracene Motif.
Authors of publication	Fingerle, Michael; Maichle-Mössmer, Cäcilia; Schundelmeier, Simon; Speiser, Bernd; Bettinger, Holger F.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	17
Pages of publication	4428 - 4431
a	11.8877 ± 0.0002 Å
b	24.3685 ± 0.0004 Å
c	11.9282 ± 0.0002 Å
α	90°
β	115.568 ± 0.001°
γ	90°
Cell volume	3117.05 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
200723 (current)	2017-09-12	cif/ Updating files of 1546789 Original log message: Adding full bibliography for 1546789.cif.	1546789.cif
199840	2017-08-19	cif/ Adding structures of 1546789 via cif-deposit CGI script.	1546789.cif