Crystallography Open Database

Information card for entry 1557997

Preview

Coordinates	1557997.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18
Calculated formula	C21 H18
SMILES	c12ccccc1cccc2C(=C\c1ccccc1)\CC=C
Title of publication	Stereo-controlled anti-hydromagnesiation of aryl alkynes by magnesium hydrides
Authors of publication	Wang, Bin; Ong, Derek Yiren; Li, Yihang; Pang, Jia Hao; Watanabe, Kohei; Takita, Ryo; Chiba, Shunsuke
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	20
Pages of publication	5267 - 5272
a	7.2298 ± 0.0002 Å
b	10.3241 ± 0.0003 Å
c	19.9155 ± 0.0005 Å
α	90°
β	91.2503 ± 0.0014°
γ	90°
Cell volume	1486.16 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0776
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.117
Weighted residual factors for all reflections included in the refinement	0.1328
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
257342 (current)	2020-10-06	cif/ Updating files of 1557997, 1557998 Original log message: Adding full bibliography for 1557997--1557998.cif.	1557997.cif
252735	2020-06-05	cif/ Updating files of 1557997, 1557998 Original log message: Adding full bibliography for 1557997--1557998.cif.	1557997.cif
251513	2020-05-05	cif/ Adding structures of 1557997, 1557998 via cif-deposit CGI script.	1557997.cif