Crystallography Open Database

Information card for entry 7216633

Preview

Coordinates	7216633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H6 Ca Cl2 N2 O
Calculated formula	C6 H6 Ca Cl2 N2 O
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	18.1964 ± 0.0007 Å
b	8.1426 ± 0.0003 Å
c	3.9569 ± 0.0001 Å
α	90°
β	124.043 ± 0.002°
γ	90°
Cell volume	485.8 ± 0.03 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Goodness-of-fit parameter for all reflections	1.222
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.	7216633.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.	7216633.cif
121632	2014-08-08	cif/ Updating files of 7216633, 7216634 Original log message: Adding full bibliography for 7216633--7216634.cif.	7216633.cif
117681	2014-06-15	cif/ Adding structures of 7216633, 7216634 via cif-deposit CGI script.	7216633.cif