Crystallography Open Database

Information card for entry 7103448

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Structure parameters

Formula	C27 H21 N9 O3
Calculated formula	C27 H21 N9 O3
SMILES	c12n(c3n(c4n1c(nn4)c1ccc(cc1)OC)c(nn3)c1ccc(cc1)OC)c(nn2)c1ccc(cc1)OC
Title of publication	Tristriazolotriazines: a core for luminescent discotic liquid crystals.
Authors of publication	Cristiano, Rodrigo; Gallardo, Hugo; Bortoluzzi, Adailton J; Bechtold, Ivan H; Campos, Carlos E M; Longo, Ricardo L
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal issue	41
Pages of publication	5134 - 5136
a	6.418 ± 0.003 Å
b	12.867 ± 0.002 Å
c	14.5 ± 0.009 Å
α	80.73 ± 0.02°
β	86.34 ± 0.05°
γ	89.67 ± 0.03°
Cell volume	1179.4 ± 0.9 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	0.1102
Residual factor for significantly intense reflections	0.0642
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.1834
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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