Crystallography Open Database

Information card for entry 1571441

Preview

Coordinates	1571441.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	BrB2NpoCb2
Formula	C25 H36 B21 Br Cl2
Calculated formula	C25 H36 B21 Br Cl2
SMILES	BrB([C]1234[C]567(c8cc9c(cccc9)cc8)[BH]891[BH]1%103[BH]3%112[BH]246[BH]465[BH]5%12%13[BH]81([BH]7945)[BH]%103%12[BH]%1126%13)[C]1234[C]567(c8cc9c(cc8)cccc9)[BH]891[BH]1%10%11[BH]%12%13%14[BH]%15%161[BH]59%11[BH]17%16[BH]546[BH]2%12([BH]38%10%13)[BH]%14%1515.ClCCl
Title of publication	Carborane-arene fused boracyclic analogues of polycyclic aromatic hydrocarbons accessed by intramolecular borylation.
Authors of publication	Li, Yijie; Tamizmani, Masilamani; Akram, Manjur O.; Martin, Caleb D.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	20
Pages of publication	7568 - 7575
a	10.959 ± 0.0006 Å
b	15.3894 ± 0.0007 Å
c	20.917 ± 0.0012 Å
α	90°
β	94.611 ± 0.002°
γ	90°
Cell volume	3516.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0634
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.1636
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292905 (current)	2024-07-05	cif/ Updating files of 1571438, 1571439, 1571440, 1571441, 1571442, 1571443 Original log message: Adding full bibliography for 1571438--1571443.cif.	1571441.cif
291233	2024-04-17	cif/ Adding structures of 1571438, 1571439, 1571440, 1571441, 1571442, 1571443 via cif-deposit CGI script.	1571441.cif