Crystallography Open Database

Information card for entry 7218002

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Coordinates	7218002.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tri-theobromine melamine
Formula	C24 H30 N18 O6
Calculated formula	C24 H30 N18 O6
Title of publication	The influence of hydrogen bonding on the planar arrangement of melamine in crystal structures of its solvates, cocrystals and salts
Authors of publication	Vella-Zarb, Liana; Braga, Dario; Guy Orpen, A.; Baisch, Ulrich
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	35
Pages of publication	8147
a	14.3308 ± 0.0008 Å
b	16.2228 ± 0.001 Å
c	13.1104 ± 0.001 Å
α	90°
β	109.388 ± 0.007°
γ	90°
Cell volume	2875.1 ± 0.3 Å³
Cell temperature	150.15 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.205
Weighted residual factors for all reflections included in the refinement	0.2244
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Duplicate of	7216833
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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