Crystallography Open Database

Information card for entry 1571508

Preview

Coordinates	1571508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H94 B3 Mg N3 O6
Calculated formula	C60 H94 B3 Mg N3 O6
Title of publication	The borylamino-diborata-allyl anion.
Authors of publication	Shere, Henry T. W.; Liu, Han-Ying; Neale, Samuel E.; Hill, Michael S.; Mahon, Mary F.; McMullin, Claire L.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	21
Pages of publication	7999 - 8007
a	10.6784 ± 0.0002 Å
b	12.5289 ± 0.0002 Å
c	22.541 ± 0.0003 Å
α	98.706 ± 0.001°
β	91.35 ± 0.001°
γ	99.801 ± 0.001°
Cell volume	2933.71 ± 0.08 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1207
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
292931 (current)	2024-07-05	cif/ Updating files of 1571507, 1571508, 1571509, 1571510 Original log message: Adding full bibliography for 1571507--1571510.cif.	1571508.cif
291420	2024-05-01	cif/ Adding structures of 1571507, 1571508, 1571509, 1571510 via cif-deposit CGI script.	1571508.cif