Crystallography Open Database

Information card for entry 4125225

Preview

Coordinates	4125225.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H45 B N2
Calculated formula	C42 H45 B N2
SMILES	N1(c2ccc(cc2c2cccc3c4cc(ccc4N(CCCCCC)B1c23)c1ccccc1)c1ccccc1)CCCCCC
Title of publication	Synthesis of NBN-Type Zigzag-Edged Polycyclic Aromatic Hydrocarbons: 1,9-Diaza-9a-boraphenalene as a Structural Motif.
Authors of publication	Wang, Xinyang; Zhang, Fan; Schellhammer, Karl Sebastian; Machata, Peter; Ortmann, Frank; Cuniberti, Gianaurelio; Fu, Yubin; Hunger, Jens; Tang, Ruizhi; Popov, Alexey A.; Berger, Reinhard; Müllen, Klaus; Feng, Xinliang
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	36
Pages of publication	11606 - 11615
a	9.3703 ± 0.0004 Å
b	9.8045 ± 0.0004 Å
c	17.2896 ± 0.0008 Å
α	92.27 ± 0.002°
β	92.092 ± 0.002°
γ	93.949 ± 0.002°
Cell volume	1582.17 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1244
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation probe	x-ray
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
187902 (current)	2016-11-06	cif/ Updating files of 4125225, 4125226 Original log message: Adding full bibliography for 4125225--4125226.cif.	4125225.cif
186152	2016-09-06	cif/ Adding structures of 4125225 via cif-deposit CGI script.	4125225.cif