Crystallography Open Database

Information card for entry 4514156

Preview

Coordinates	4514156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 N2 O2
Calculated formula	C36 H36 N2 O2
SMILES	O=C(Cc1ccccc1)/C(c1ccccc1)=C\NCCCCN/C=C(/c1ccccc1)C(=O)Cc1ccccc1
Title of publication	Combinatorial Synthesis of Acacen-Type Ligands and Their Coordination Compounds.
Authors of publication	Tomažin, Urša; Grošelj, Uroš; Počkaj, Marta; Požgan, Franc; Štefane, Bogdan; Svete, Jurij
Journal of publication	ACS combinatorial science
Year of publication	2017
Journal volume	19
Journal issue	6
Pages of publication	386 - 396
a	8.7645 ± 0.0003 Å
b	11.9515 ± 0.0005 Å
c	15.6337 ± 0.0008 Å
α	111.859 ± 0.004°
β	95.746 ± 0.003°
γ	91.269 ± 0.003°
Cell volume	1509.1 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.046
Weighted residual factors for significantly intense reflections	0.1287
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
198341 (current)	2017-07-04	cif/ Adding structures of 4514156 via cif-deposit CGI script.	4514156.cif