Crystallography Open Database

Information card for entry 7112099

7112098 << 7112099 >> 7112100

Preview

Coordinates	7112099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 N2
Calculated formula	C14 H8 N2
SMILES	c12c(cccc1)c1c(c3c(cccc3)n1)n2
Title of publication	Benzo[f]benzo[5,6]indolo[3,2-b]indole: a stable unsubstituted 4npi-electron acene with an antiaromatic 1,4-diazapentalene core
Authors of publication	Li Qiu; Xuhui Zhuang; Na Zhao; Xiao Wang; Zengjian An; Zhenggang Lan; Xiaobo Wan
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3324
a	7.149 ± 0.002 Å
b	4.8716 ± 0.0016 Å
c	14.555 ± 0.005 Å
α	90°
β	98.578 ± 0.006°
γ	90°
Cell volume	501.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0856
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1603
Weighted residual factors for all reflections included in the refinement	0.1786
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7112099.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7112099.cif
105510	2014-03-12	cif/ Adding structures of 7112099 via cif-deposit CGI script.	7112099.cif