Crystallography Open Database

Information card for entry 7050956

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Coordinates	7050956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H9 Br I5 N5 O
Calculated formula	C5 H11 I6 N5 O2
Title of publication	Novel sheet-like supramolecular architectures constructed from infinite hydrogen-bonded, protonated adenine???water???halide and polyiodide ribbons
Authors of publication	Cheng, Ya-Jun; Wang, Zhe-Ming; Liao, Chun-Sheng; Yan, Chun-Hua
Journal of publication	New Journal of Chemistry
Year of publication	2002
Journal volume	26
Journal issue	10
Pages of publication	1360
a	12.4041 ± 0.0004 Å
b	12.8322 ± 0.0005 Å
c	12.5015 ± 0.0003 Å
α	90°
β	105.352 ± 0.002°
γ	90°
Cell volume	1918.88 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0623
Weighted residual factors for all reflections included in the refinement	0.0687
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	No
Has F_obs	No

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