Crystallography Open Database

Information card for entry 7216634

Preview

Coordinates	7216634.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
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
205493 (current)	2018-01-23	cif/ Removing the _chemical_name_mineral data item that contains an empty value from multiple files.	7216634.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7216634.cif
121632	2014-08-08	cif/ Updating files of 7216633, 7216634 Original log message: Adding full bibliography for 7216633--7216634.cif.	7216634.cif
117681	2014-06-15	cif/ Adding structures of 7216633, 7216634 via cif-deposit CGI script.	7216634.cif