Crystallography Open Database

Information card for entry 1506642

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Structure parameters

Formula	C18 H9 N9 O3
Calculated formula	C18 H9 N9 O3
SMILES	O(c1nc2c(nc1C#N)c1nc(OC)c(nc1c1nc(OC)c(nc21)C#N)C#N)C
Title of publication	Synthesis and mesomorphic behavior of a donor-acceptor-type hexaazatriphenylene.
Authors of publication	Chang, Tsu-Hsin; Wu, Bi-Ru; Chiang, Michael Y.; Liao, Su-Chih; Ong, Chi Wi; Hsu, Hsiu-Fu; Lin, Shu-Yu
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	19
Pages of publication	4075 - 4078
a	7.259 ± 0.002 Å
b	11.372 ± 0.004 Å
c	12.832 ± 0.006 Å
α	115.87 ± 0.03°
β	100.92 ± 0.03°
γ	95.2 ± 0.03°
Cell volume	917.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1638
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1831
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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