Crystallography Open Database

Information card for entry 7043832

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Structure parameters

Common name	(DIPP-NBN)Ca.(THF)4
Formula	C40 H67 B Ca N2 O4
Calculated formula	C40 H67 B Ca N2 O4
SMILES	[Ca]1(N(c2c(cccc2C(C)C)C(C)C)BN1c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
Title of publication	Bora-amidinate as a cooperative ligand in group 2 metal catalysis
Authors of publication	Freitag, Benjamin; Fischer, Christian A.; Penafiel, Johanne; Ballmann, Gerd; Elsen, Holger; Färber, Christian; Piesik, Dirk F.; Harder, Sjoerd
Journal of publication	Dalton Trans.
Year of publication	2017
a	10.1263 ± 0.001 Å
b	10.1718 ± 0.0009 Å
c	11.2367 ± 0.001 Å
α	81.148 ± 0.006°
β	66.376 ± 0.006°
γ	74.572 ± 0.006°
Cell volume	1020.74 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0984
Residual factor for significantly intense reflections	0.0765
Weighted residual factors for significantly intense reflections	0.1811
Weighted residual factors for all reflections included in the refinement	0.1959
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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