Crystallography Open Database

Information card for entry 7700076

Preview

Coordinates	7700076.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[TpBa(CH3Ph2)]
Formula	C62 H83 B Ba N6
Calculated formula	C62 H83 B Ba N6
Title of publication	Reversible addition and hydrogenation of 1,1-diphenylethylene with a barium complex.
Authors of publication	Shi, Xianghui; Cheng, Jianhua
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	24
Pages of publication	8565 - 8568
a	12.3228 ± 0.0019 Å
b	15.352 ± 0.003 Å
c	17.272 ± 0.003 Å
α	90.219 ± 0.002°
β	101.569 ± 0.002°
γ	104.232 ± 0.003°
Cell volume	3098 ± 0.9 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.1711
Weighted residual factors for all reflections included in the refinement	0.1873
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
223797 (current)	2019-11-07	cif/ Updating files of 7700075, 7700076 Original log message: Adding full bibliography for 7700075--7700076.cif.	7700076.cif
215513	2019-05-25	cif/ Adding structures of 7700075, 7700076 via cif-deposit CGI script.	7700076.cif