Crystallography Open Database

Information card for entry 3500088

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Structure parameters

Chemical name	methyl bis(2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)borinate
Formula	C21 H37 B O
Calculated formula	C21 H37 B O
SMILES	O(B([C@H]1[C@@H]([C@H]2C[C@@H](C1)C2(C)C)C)[C@H]1[C@@H]([C@H]2C[C@@H](C1)C2(C)C)C)C
Title of publication	methyl bis(2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)borinate
Authors of publication	Thierry Maris
Journal of publication	Personal communication to COD
Year of publication	2020
a	8.6614 ± 0.0002 Å
b	9.6467 ± 0.0002 Å
c	23.5332 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1966.29 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301810 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 3/ Each referenced PubChem compound corresponds to the full crystal structure.	3500088.cif 3500088.hkl
246658	2020-01-11	cif/ hkl/ Adding structures of 3500088 via cif-deposit CGI script.	3500088.cif 3500088.hkl