Crystallography Open Database

Information card for entry 7217587

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Coordinates	7217587.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H14 Ca Cl2 N2 O5
Calculated formula	C6 H6 Ca Cl2 N2 O5
Title of publication	Crystal form selectivity by humidity control: the case of the ionic co-crystals of nicotinamide and CaCl2
Authors of publication	Braga, Dario; Grepioni, Fabrizia; Lampronti, Giulio I.; Maini, Lucia; Rubini, Katia; Turrina, Alessandro; Zorzi, Federico
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	32
Pages of publication	7452
a	17.5215 ± 0.0006 Å
b	11.4158 ± 0.0004 Å
c	6.7943 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1359.01 ± 0.08 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor R(I) for significantly intense reflections	0.03117
Goodness-of-fit parameter for all reflections	1.46
Method of determination	powder diffraction
Diffraction radiation wavelength	1.5406 Å
Diffraction radiation type	CuKα
Duplicate of	7216634
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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