Crystallography Open Database

Information card for entry 4134300

Preview

Coordinates	4134300.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	607-Me2Ph
Formula	C65 H79.86 B Cl1.14 N8 O4.43 Zn
Calculated formula	C65 H79.8642 B Cl1.1358 N8 O4.4321 Zn
Title of publication	Spectroscopic Signatures of Resonance Inhibition Reveal Differences in Donor-Bridge and Bridge-Acceptor Couplings.
Authors of publication	Shultz, David A.; Kirk, Martin L.; Zhang, Jinyuan; Stasiw, Daniel Earl; Wang, Guangbin; Yang, Jing; Habel-Rodriguez, Diana; Stein, Benjamin W.; Sommer, Roger D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	13.7356 ± 0.0009 Å
b	14.3196 ± 0.0008 Å
c	16.8518 ± 0.0011 Å
α	77.839 ± 0.002°
β	82.276 ± 0.002°
γ	72.005 ± 0.002°
Cell volume	3073.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0624
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0913
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
248615 (current)	2020-03-03	cif/ Adding structures of 4134300 via cif-deposit CGI script.	4134300.cif