Crystallography Open Database

Information card for entry 4133804

Preview

Coordinates	4133804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H72 B12 I12 O12
Calculated formula	C84 H72 B12 I12 O12
SMILES	[B]1234([B]567([B]89%10([B]%11%125([B]516([B]16%11(OCc%11ccc(I)cc%11)[B]%118%12([B]8%121([B]256([B]138([B]9%11%12([B]47%101OCc1ccc(I)cc1)OCc1ccc(I)cc1)OCc1ccc(I)cc1)OCc1ccc(I)cc1)OCc1ccc(I)cc1)OCc1ccc(cc1)I)OCc1ccc(cc1)I)OCc1ccc(I)cc1)OCc1ccc(cc1)I)OCc1ccc(I)cc1)OCc1ccc(cc1)I
Title of publication	An Organometallic Strategy for Assembling Atomically Precise Hybrid Nanomaterials.
Authors of publication	Stauber, Julia M.; Qian, Elaine Anne; Han, Yanxiao; Rheingold, Arnold L.; Král, Petr; Fujita, Daishi; Spokoyny, Alexander M.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	10.6995 ± 0.001 Å
b	15.7093 ± 0.0014 Å
c	16.1872 ± 0.0014 Å
α	113.864 ± 0.003°
β	90.52 ± 0.003°
γ	109.249 ± 0.003°
Cell volume	2316.9 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0593
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
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
245334 (current)	2019-12-19	cif/ Adding structures of 4133804 via cif-deposit CGI script.	4133804.cif