Crystallography Open Database

Information card for entry 1551153

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Structure parameters

Formula	C54 H68 B Mg N3 O2
Calculated formula	C54 H68 B Mg N3 O2
SMILES	CC1=[N](c2c(C(C)C)cccc2C(C)C)[Mg]2(N(C(=C1)C)c1c(cccc1C(C)C)C(C)C)[N](=C(c1ccccc1)[B]1([O]2C(C)(C)C(C)(C)O1)c1ccccc1)c1ccccc1
Title of publication	Snapshots of Magnesium-Centred Diborane Heterolysis by an Outer Sphere SN2 Process
Authors of publication	Pecharman, Anne-Frederique; Hill, Michael; McMullon, Grace; McMullin, Claire; Mahon, Mary F.
Journal of publication	Chemical Science
Year of publication	2019
a	12.10496 ± 0.00012 Å
b	22.2539 ± 0.0002 Å
c	18.11019 ± 0.00016 Å
α	90°
β	98.9416 ± 0.0009°
γ	90°
Cell volume	4819.28 ± 0.08 Å³
Cell temperature	149.9 ± 0.3 K
Ambient diffraction temperature	149.9 ± 0.3 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	0.0561
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551153.cif
215509	2019-05-25	cif/ Adding structures of 1551151, 1551152, 1551153, 1551154, 1551155, 1551156, 1551157, 1551158 via cif-deposit CGI script.	1551153.cif