Crystallography Open Database

Information card for entry 7055445

Preview

Coordinates	7055445.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H27 N5
Calculated formula	C15 H27 N5
SMILES	C1CCN(CCN2CCCN(CCN1C=C2C#N)C)C
Title of publication	Reinforced cyclam derivatives functionalized on the bridging unit
Authors of publication	Sok, Nicolas; Baglin, Isabelle; Rousselin, Yoann; Boschetti, Frederic; Bernhard, Claire; Goze, Christine; Denat, Franck
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	7
Pages of publication	5829
a	9.8695 ± 0.0003 Å
b	12.1158 ± 0.0003 Å
c	14.4185 ± 0.0005 Å
α	78.653 ± 0.002°
β	80.247 ± 0.001°
γ	73.002 ± 0.002°
Cell volume	1605.02 ± 0.09 Å³
Cell temperature	115 ± 2 K
Ambient diffraction temperature	115 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation probe	x-ray
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
185594 (current)	2016-08-07	cif/ Updating files of 7055444, 7055445, 7055446, 7055447, 7055448, 7055449 Original log message: Adding full bibliography for 7055444--7055449.cif.	7055445.cif
180677	2016-04-01	cif/ Adding structures of 7055444, 7055445, 7055446, 7055447, 7055448, 7055449 via cif-deposit CGI script.	7055445.cif