Crystallography Open Database

Information card for entry 4514157

Preview

Coordinates	4514157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H34 Cu N2 O2
Calculated formula	C28 H34 Cu N2 O2
SMILES	[Cu]123OC4=C(C=[N]3c3c([N]2=CC2=C(O1)[C@@]1(CC[C@H]2C1(C)C)C)cccc3)[C@H]1CC[C@@]4(C1(C)C)C
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	12.4654 ± 0.0002 Å
b	14.3184 ± 0.0003 Å
c	14.1523 ± 0.0003 Å
α	90°
β	93.932 ± 0.001°
γ	90°
Cell volume	2520.02 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0719
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1711
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
198342 (current)	2017-07-04	cif/ Adding structures of 4514157 via cif-deposit CGI script.	4514157.cif