Crystallography Open Database

Information card for entry 7055444

Preview

Coordinates	7055444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H35 N5
Calculated formula	C27 H35 N5
SMILES	C1CN2CCCN(CCN(CCCN1Cc1ccccc1)C=C2C#N)Cc1ccccc1
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	8.8082 ± 0.0004 Å
b	11.1431 ± 0.0005 Å
c	13.3105 ± 0.0007 Å
α	75.168 ± 0.003°
β	85.508 ± 0.002°
γ	72.535 ± 0.002°
Cell volume	1204.68 ± 0.1 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	0.1007
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.119
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.	7055444.cif
180677	2016-04-01	cif/ Adding structures of 7055444, 7055445, 7055446, 7055447, 7055448, 7055449 via cif-deposit CGI script.	7055444.cif