Crystallography Open Database

Information card for entry 7112333

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Coordinates	7112333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H34 B Cl Fe N2 O2
Calculated formula	C25 H34 B Cl Fe N2 O2
SMILES	[Fe]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(C#[O])(C#[O])[B]1(Cl)[N](C(C)C)=C(N1C(C)C)c1ccccc1
Title of publication	Coordinative trapping of the boron β-diketiminato system [B(NMesCMe)2CH] via metal-templated synthesis
Authors of publication	Firinci, Erkan; Bates, Joshua I.; Riddlestone, Ian M.; Phillips, Nicholas; Aldridge, Simon
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2013
Journal volume	49
Journal issue	15
Pages of publication	1509 - 1511
a	12.306 ± 0.0001 Å
b	15.6594 ± 0.0002 Å
c	13.3532 ± 0.0002 Å
α	90°
β	92.9406 ± 0.0006°
γ	90°
Cell volume	2569.83 ± 0.05 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	7
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	0.0577
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for all reflections	0.1039
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	0.919
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7108846
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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