Crystallography Open Database

Information card for entry 7246185

Preview

Coordinates	7246185.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N O
Calculated formula	C27 H27 N O
SMILES	O=C1N(c2c(cccc2)C(C)(C)C)c2c(/C1=C\c1cc(cc(c1)C)C)cccc2
Title of publication	Palladium-catalyzed alkyne hydrocarbonylation under atmospheric pressure of carbon monoxide in the presence of hydrosilane
Authors of publication	Luo, Yu; Wang, Xilong; Liu, Qianwen; He, Yimiao; Li, Jing; Luo, Shuang; Zhu, Qiang
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	3
Pages of publication	1120 - 1127
a	7.7837 ± 0.0001 Å
b	31.1021 ± 0.0004 Å
c	8.6447 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	2092.79 ± 0.05 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281483 (current)	2023-03-04	cif/ Updating files of 7246185, 7246186 Original log message: Adding full bibliography for 7246185--7246186.cif.	7246185.cif
280480	2023-01-21	cif/ Adding structures of 7246185, 7246186 via cif-deposit CGI script.	7246185.cif