Crystallography Open Database

Information card for entry 4518527

Preview

Coordinates	4518527.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(TpAd,iPr)Ca(o-MeO-CH2C6H4)]
Formula	C56 H79 B Ca N6 O
Calculated formula	C56 H79 B Ca N6 O
Title of publication	Calcium-Catalyzed Dehydrogenative Silylation of Aromatic Ethers with Hydrosilane
Authors of publication	Zhao, Lanxiao; Shi, Xianghui; Cheng, Jianhua
Journal of publication	ACS Catalysis
Year of publication	2021
Journal volume	11
Journal issue	4
Pages of publication	2041 - 2046
a	13.0462 ± 0.0007 Å
b	21.9662 ± 0.0009 Å
c	17.99 ± 0.0009 Å
α	90°
β	104.112 ± 0.002°
γ	90°
Cell volume	4999.9 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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