Crystallography Open Database

Information card for entry 7107236

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Structure parameters

Formula	C9 H10 F6 N5 O P
Calculated formula	C9 H10 F6 N5 O P
Title of publication	A triple helical structure supported solely by C-HO hydrogen bonding
Authors of publication	Kwang-Ming Lee; Jack C. C. Chen; Hsing-Yin Chen; Ivan J. B. Lin
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	1242
a	5.5476 ± 0.0008 Å
b	11.7755 ± 0.0016 Å
c	20.368 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1330.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0427
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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