Crystallography Open Database

Information card for entry 7112810

Preview

Coordinates	7112810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H41 N5
Calculated formula	C28 H41 N5
SMILES	n1ccccc1c1nnc(n1CCCCCCCCCCCCCCCC)c1ncccc1
Title of publication	Room-temperature spin crossover and Langmuir-Blodgett film formation of an iron(II) triazole complex featuring a long alkyl chain substituent: the tail that wags the dog.
Authors of publication	Kitchen, Jonathan A.; White, Nicholas G.; Gandolfi, Claudio; Albrecht, Martin; Jameson, Guy N. L.; Tallon, Jeffery L.; Brooker, Sally
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	35
Pages of publication	6464 - 6466
a	65.021 ± 0.008 Å
b	4.6519 ± 0.0004 Å
c	17.505 ± 0.002 Å
α	90°
β	105.188 ± 0.004°
γ	90°
Cell volume	5109.8 ± 1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
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	0.1199
Residual factor for significantly intense reflections	0.0767
Weighted residual factors for significantly intense reflections	0.1682
Weighted residual factors for all reflections included in the refinement	0.2012
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
180242 (current)	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 7/11/28.	7112810.cif
112102	2014-04-29	cif/ Adding structures of 7112810 via cif-deposit CGI script.	7112810.cif