Crystallography Open Database

Information card for entry 4132035

4132034 << 4132035 >> 4132036

Preview

Coordinates	4132035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H30 N4
Calculated formula	C30 H30 N4
SMILES	C1(c2ccccc2)(N(c2ccccc2N1C)C)C1(c2ccccc2)N(c2c(N1C)cccc2)C
Title of publication	A Zirconium Photosensitizer with a Long-Lived Excited State: Mechanistic Insight into Photoinduced Single-Electron Transfer.
Authors of publication	Zhang, Yu; Lee, Tia S.; Petersen, Jeffrey L.; Milsmann, Carsten
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	18
Pages of publication	5934 - 5947
a	10.3038 ± 0.0007 Å
b	16.368 ± 0.0012 Å
c	7.0296 ± 0.0005 Å
α	90°
β	104.63 ± 0.0019°
γ	90°
Cell volume	1147.12 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0729
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
242077 (current)	2019-11-25	cif/ Adding structures of 4132035 via cif-deposit CGI script.	4132035.cif