Crystallography Open Database

Information card for entry 4125996

Preview

Coordinates	4125996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H42 O2 Zr
Calculated formula	C29 H42 O2 Zr
SMILES	[Zr]12345678(Oc9c(cc(cc9C)C)C)(O)([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)C)C
Title of publication	CO-Reduction Chemistry: Reaction of a CO-Derived Formylhydridoborate with Carbon Monoxide, with Carbon Dioxide, and with Dihydrogen.
Authors of publication	Jian, Zhongbao; Kehr, Gerald; Daniliuc, Constantin G.; Wibbeling, Birgit; Wiegand, Thomas; Siedow, Melanie; Eckert, Hellmut; Bursch, Markus; Grimme, Stefan; Erker, Gerhard
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	9.3793 ± 0.0002 Å
b	10.1846 ± 0.0002 Å
c	13.8572 ± 0.0002 Å
α	92.719 ± 0.001°
β	96.159 ± 0.001°
γ	91.437 ± 0.001°
Cell volume	1313.97 ± 0.04 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
195812 (current)	2017-04-28	cif/ Adding structures of 4125987, 4125988, 4125989, 4125990, 4125991, 4125992, 4125993, 4125994, 4125995, 4125996, 4125997 via cif-deposit CGI script.	4125996.cif