Crystallography Open Database

Information card for entry 7714666

Preview

Coordinates	7714666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H78 B2 Cr N2 O4
Calculated formula	C59 H78 B2 Cr N2 O4
SMILES	[B]12([c]34cccc[c]53[B]3([c]67cccc[c]16[Cr]24537(C#[O])(C#[O])C#[O])=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1
Title of publication	CAAC-stabilised 9,10-diboraanthracene: an electronically and structurally flexible platform for small-molecule activation and metal complexation.
Authors of publication	Dietz, Maximilian; Arrowsmith, Merle; Braunschweig, Holger
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	2
Pages of publication	449 - 453
a	11.2526 ± 0.0001 Å
b	22.8684 ± 0.0002 Å
c	19.7806 ± 0.0002 Å
α	90°
β	93.883 ± 0.001°
γ	90°
Cell volume	5078.44 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0375
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Diffraction radiation X-ray symbol	K-L~2,3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
289528 (current)	2024-02-04	cif/ Updating files of 7714662, 7714663, 7714664, 7714665, 7714666, 7714667 Original log message: Adding full bibliography for 7714662--7714667.cif.	7714666.cif
288202	2023-12-09	cif/ Adding structures of 7714662, 7714663, 7714664, 7714665, 7714666, 7714667 via cif-deposit CGI script.	7714666.cif