Crystallography Open Database

Information card for entry 1559147

Preview

Coordinates	1559147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C118 H59 N4 Ni
Calculated formula	C118 H59 N4 Ni
SMILES	c12c3c4c5c6c1c1c7c2c2c8c3c3c9c4c4c5c5c%10c6c6c1c1c%11c7c7c2c2c8c8c3c3c9c9c4c4c5c5c%10c%10c6c1c1c6c%11c7c7c2c2c8c8c3c3c9c4c4c5c5c%10c1c1c6c7c2c2c8c3c4c5c12.[Ni]123[n]4c5=Cc6n3c(C=c3[n]2c(C=c2n1c(=Cc4c(c5CC)CC)c(c2CC)CC)c(c3CC)CC)c(c6CC)CC.c1(ccc(C)cc1)C.c1(ccc(C)cc1)C
Title of publication	Fullerene nanostructures: how the oblong shape of C<sub>70</sub> forms a cocrystal with an enormous asymmetric unit and related cocrystals.
Authors of publication	Baldauf, Lilia M.; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Balch, Alan L.
Journal of publication	Nanoscale
Year of publication	2020
Journal volume	12
Journal issue	39
Pages of publication	20356 - 20363
a	35.187 ± 0.004 Å
b	35.564 ± 0.004 Å
c	35.852 ± 0.004 Å
α	102.301 ± 0.002°
β	92.802 ± 0.002°
γ	101.834 ± 0.002°
Cell volume	42702 ± 8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2141
Residual factor for significantly intense reflections	0.1084
Weighted residual factors for significantly intense reflections	0.2812
Weighted residual factors for all reflections included in the refinement	0.3642
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
258884 (current)	2020-11-06	cif/ Updating files of 1559144, 1559145, 1559146, 1559147 Original log message: Adding full bibliography for 1559144--1559147.cif.	1559147.cif
256616	2020-09-22	cif/ Adding structures of 1559144, 1559145, 1559146, 1559147 via cif-deposit CGI script.	1559147.cif