Crystallography Open Database

Information card for entry 7125908

Preview

Coordinates	7125908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65.96 H95.17 Br0.76 Mg2 O12
Calculated formula	C65.968 H90.21 Br0.758 Mg2 O12
Title of publication	Stabilization of Grignard reagents by a pillar[5]arene host - Schlenk equilibria and Grignard reactions.
Authors of publication	Shen, Lingyi; Zhao, Yanxia; Dai, Dihua; Yang, Ying-Wei; Wu, Biao; Yang, Xiao-Juan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	9
Pages of publication	1381 - 1384
a	20.51 ± 0.006 Å
b	12.667 ± 0.004 Å
c	26.498 ± 0.007 Å
α	90°
β	108.671 ± 0.004°
γ	90°
Cell volume	6522 ± 3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1399
Residual factor for significantly intense reflections	0.0876
Weighted residual factors for significantly intense reflections	0.2462
Weighted residual factors for all reflections included in the refinement	0.2869
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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