Crystallography Open Database

Information card for entry 7121416

Preview

Coordinates	7121416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64.5 H60 B3 Cl5 F12 N2 O2 P2 Ru2
Calculated formula	C64.5 H60 B3 Cl5 F12 N2 O2 P2 Ru2
Title of publication	A missing member of conjugated N-heterocycles: realizing pyrido[1,2-α]azepine by reacting ruthenium alkenylcarbene complex with alkyne.
Authors of publication	Zhou, Xiaoxi; Huang, Fanping; Tang, Chun; Zhuo, Qingde; Chen, Zhixin; Zhang, Hong; Xia, Haiping
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	32
Pages of publication	4009 - 4012
a	13.9016 ± 0.0003 Å
b	15.3374 ± 0.0004 Å
c	17.6017 ± 0.0005 Å
α	84.684 ± 0.002°
β	67.829 ± 0.002°
γ	74.648 ± 0.002°
Cell volume	3351.33 ± 0.16 Å³
Cell temperature	100.01 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
228081 (current)	2019-11-17	cif/ Updating files of 7121414, 7121415, 7121416, 7121417 Original log message: Adding full bibliography for 7121414--7121417.cif.	7121416.cif
207043	2018-03-22	cif/ Adding structures of 7121414, 7121415, 7121416, 7121417 via cif-deposit CGI script.	7121416.cif