Crystallography Open Database

Information card for entry 4132036

4132035 << 4132036 >> 4132037

Preview

Coordinates	4132036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H106 N6 Na O11 Zr
Calculated formula	C86 H106 N6 Na O11 Zr
SMILES	c1(cc(c2c3cccc4[n]3[Zr]35(n12)(n1c4c(cc1C)c1ccccc1)n1c(cc(c1c1[n]3c(ccc1)c1n5c(cc1c1ccccc1)C)c1ccccc1)C)c1ccccc1)C.C1CCCO1.[O]1([Na]23456([O]7CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC7)[O]2CCCC2)CCCC1.C1CCCO1.C1CCOC1
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	15.0083 ± 0.0008 Å
b	16.9522 ± 0.0009 Å
c	17.9794 ± 0.001 Å
α	87.08 ± 0.002°
β	65.452 ± 0.001°
γ	67.926 ± 0.001°
Cell volume	3825.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.105
Residual factor for significantly intense reflections	0.0672
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242078 (current)	2019-11-25	cif/ Adding structures of 4132036 via cif-deposit CGI script.	4132036.cif