Crystallography Open Database

Information card for entry 7251079

Preview

Coordinates	7251079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H13 N9 O7
Calculated formula	C6 H13 N9 O7
Title of publication	A methyl-driven strategy enhances sensitivity through the modulation of aromaticity
Authors of publication	Guo, Benyue; Hu, Lu; Pang, Siping
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	45
Pages of publication	7328 - 7332
a	12.646 ± 0.008 Å
b	13.107 ± 0.008 Å
c	15.668 ± 0.009 Å
α	89.95 ± 0.02°
β	79.6 ± 0.02°
γ	87.27 ± 0.03°
Cell volume	2551 ± 3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.1657
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.2476
Weighted residual factors for all reflections included in the refinement	0.2906
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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