Crystallography Open Database

Information card for entry 7113213

Preview

Coordinates	7113213.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	isonicotinamide, I2
Chemical name	isonicotinamide, I2
Formula	C6 H6 I2 N2 O
Calculated formula	C6 H6 I2 N2 O
Title of publication	Combining halogen bonds and hydrogen bonds in the modular assembly of heteromeric infinite 1-D chains
Authors of publication	Aakeröy, Christer B.; Desper, John; Helfrich, Brian A.; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Stevenazzi, Andrea
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2007
Journal issue	41
Pages of publication	4236 - 4238
a	7.6928 ± 0.001 Å
b	7.7411 ± 0.001 Å
c	8.1841 ± 0.0011 Å
α	80.734 ± 0.002°
β	72.131 ± 0.002°
γ	85.702 ± 0.002°
Cell volume	457.64 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0677
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
209686 (current)	2018-08-14	cif/7/ Updating bibliography in entries 7102217-7102218, 7113213-7113214. Marking entries 7113213-7113214 as duplicates of entries 7102217-7102218.	7113213.cif
180246	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/32.	7113213.cif
113386	2014-05-12	cif/ Adding structures of 7113213, 7113214 via cif-deposit CGI script.	7113213.cif