Crystallography Open Database

Information card for entry 7226545

Preview

Coordinates	7226545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H56 N2 Si2
Calculated formula	C50 H56 N2 Si2
SMILES	[Si](C#Cc1c2nc3c(nc2c(c2c1cc1ccccc1c2)C#C[Si](C(C)C)(C(C)C)C(C)C)c1ccccc1c1ccccc31)(C(C)C)(C(C)C)C(C)C
Title of publication	Diazapentacene derivatives: synthesis, properties, and structures
Authors of publication	Hoff, John J.; Zhu, Lei; Dong, Yutong; Albers, Thomas; Steel, Peter J.; Cui, Xianwei; Wen, Ying; Lebedyeva, Iryna; Miao, Shaobin
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	90
Pages of publication	86824
a	8.7368 ± 0.0006 Å
b	14.7568 ± 0.0011 Å
c	17.2163 ± 0.0011 Å
α	83.552 ± 0.006°
β	77.427 ± 0.006°
γ	76.645 ± 0.006°
Cell volume	2103.3 ± 0.3 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 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	0.1313
Residual factor for significantly intense reflections	0.0967
Weighted residual factors for significantly intense reflections	0.251
Weighted residual factors for all reflections included in the refinement	0.3022
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186560 (current)	2016-09-14	cif/ Adding structures of 7226545 via cif-deposit CGI script.	7226545.cif