Crystallography Open Database

Information card for entry 4125078

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Structure parameters

Formula	C32 H39 B2 Br O2
Calculated formula	C32 H39 B2 Br O2
SMILES	C(=C\B1OC(C(O1)(C)C)(C)C)(B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)/c1cc(ccc1)Br
Title of publication	Direct and Base-Catalyzed Diboration of Alkynes Using the Unsymmetrical Diborane(4), pinB-BMes2.
Authors of publication	Kojima, Chiemi; Lee, Ka-Ho; Lin, Zhenyang; Yamashita, Makoto
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	20
Pages of publication	6662 - 6669
a	23.103 ± 0.003 Å
b	16.332 ± 0.0019 Å
c	15.614 ± 0.0019 Å
α	90°
β	99.64 ± 0.002°
γ	90°
Cell volume	5808.3 ± 1.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0494
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4125078.cif
183569	2016-06-17	cif/ Updating files of 4125073, 4125074, 4125075, 4125076, 4125077, 4125078, 4125079, 4125080, 4125081, 4125082, 4125083, 4125084 Original log message: Adding full bibliography for 4125073--4125084.cif.	4125078.cif
182905	2016-05-13	cif/ Adding structures of 4125073, 4125074, 4125075, 4125076, 4125077, 4125078, 4125079, 4125080, 4125081, 4125082, 4125083, 4125084 via cif-deposit CGI script.	4125078.cif