Crystallography Open Database

Information card for entry 7215735

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Structure parameters

Formula	C34 H22 F8 N10 O8
Calculated formula	C34 H22 F8 N10 O8
SMILES	c1(F)c(c(c(c(c1F)C(=O)O)F)F)C(=O)O.C(=O)([O-])c1c(F)c(F)c(C(=O)[O-])c(F)c1F.c1cc(c2nc(N)nc([NH3+])n2)ccc1.c1cc(ccc1)c1nc(N)nc([NH3+])n1
Title of publication	Energetic multi-component molecular solids of tetrafluoroterephthalic acid with some aza compounds by strong hydrogen bonds and weak intermolecular interactions of C–H⋯F and C–H⋯O
Authors of publication	Wang, Lei; Hu, Yanjing; Wang, Wenqiang; Liu, Faqian; Huang, Keke
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	20
Pages of publication	4142
a	7.657 ± 0.0004 Å
b	10.0492 ± 0.0008 Å
c	11.3387 ± 0.0004 Å
α	89.108 ± 0.004°
β	86.461 ± 0.003°
γ	83.07 ± 0.005°
Cell volume	864.42 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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