Crystallography Open Database

Information card for entry 1552731

Preview

Coordinates	1552731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H44 Cl2 N4 Pt
Calculated formula	C30 H44 Cl2 N4 Pt
SMILES	C1(N(c2ccccc2N1CCCC)CCCC)=[Pt](Cl)(=C1N(c2ccccc2N1CCCC)CCCC)Cl
Title of publication	Blue Phosphorescent <i>trans</i>-N-Heterocyclic Carbene Platinum Acetylides: Dependence on Energy Gap and Conformation.
Authors of publication	Bullock, James D.; Valandro, Silvano R.; Sulicz, Amanda N.; Zeman, 4th, Charles J; Abboud, Khalil A.; Schanze, Kirk S.
Journal of publication	The journal of physical chemistry. A
Year of publication	2019
Journal volume	123
Journal issue	42
Pages of publication	9069 - 9078
a	13.9644 ± 0.0015 Å
b	8.6246 ± 0.0009 Å
c	14.0947 ± 0.0015 Å
α	90°
β	117.997 ± 0.002°
γ	90°
Cell volume	1498.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0164
Residual factor for significantly intense reflections	0.012
Weighted residual factors for significantly intense reflections	0.0318
Weighted residual factors for all reflections included in the refinement	0.0335
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
223164 (current)	2019-11-04	cif/ Adding structures of 1552731 via cif-deposit CGI script.	1552731.cif