Crystallography Open Database

Information card for entry 7121415

Preview

Coordinates	7121415.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H28 B2 Cl F8 N O0.25 P
Calculated formula	C31.5 H29 B2 Cl F8 N O0.25 P
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	9.229 ± 0.0007 Å
b	12.4861 ± 0.0007 Å
c	15.3456 ± 0.0007 Å
α	107.395 ± 0.002°
β	100.184 ± 0.002°
γ	106.684 ± 0.002°
Cell volume	1548.27 ± 0.17 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1568
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.2123
Weighted residual factors for all reflections included in the refinement	0.3042
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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.	7121415.cif
207043	2018-03-22	cif/ Adding structures of 7121414, 7121415, 7121416, 7121417 via cif-deposit CGI script.	7121415.cif