Crystallography Open Database

Information card for entry 4117935

Preview

Coordinates	4117935.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C120 H144 N72 Ni14
Calculated formula	C120 H144 N72 Ni14
SMILES	C[N]1=Cc2c[n]3cn2[Ni]2451N(C)=Cc1c[n](cn21)[Ni]12[n]6cc7C=N(C)[Ni]89%10(N(C)=Cc%11c[n](cn8%11)[Ni]8%11[n]%12cc%13C=N(C)[Ni]%14%15(n%13c%12)(N(C)=Cc%12c[n](cn%14%12)[Ni]%12([n]%13cc%14C=N(C)[Ni]%16%17%18(N(C)=Cc%19c[n](cn%16%19)[Ni]%163[n]3cc%19C=N(C)[Ni]%20%21%22(n%19c3)N(C)=Cc3c[n](cn%213)[Ni]([n]3cc%19C=N(C)[Ni]%21%23(N(C)=Cc%24c[n]8cn%21%24)(N(C)=Cc8c[n]%12cn%238)n%19c3)([n]3cc8C=N(C)[Ni]%12%19(N(C)=Cc%21c[n]%11cn%12%21)(N(C)=Cc%11c[n](cn%19%11)[Ni]([n]%11cc%12C=N(C)[Ni]%19%21(N(C)=Cc%23c[n]%16cn%19%23)(N(C)=Cc%16c[n]2cn%21%16)n%12c%11)([n]2cc(C=[N]9C)n%10c2)[n]2cc(C=[N]%20C)n%22c2)n8c3)[n]2cc(C=[N]%17C)n%18c2)n%14c%13)[n]2cc(C=[N]4C)n5c2)N(C)=Cc2c[n]1cn%152)n7c6
Title of publication	A High-Symmetry Coordination Cage from 38- or 62-Component Self-Assembly
Authors of publication	Xiao-Ping Zhou; Jie Liu; Shun-Ze Zhan; Ju-Rong Yang; Dan Li; Kwan-Ming Ng; Raymond Wai-Yin Sun; Chi-Ming Che
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8042 - 8045
a	16.2323 ± 0.0005 Å
b	16.2323 ± 0.0005 Å
c	16.2323 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4277 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	207
Hermann-Mauguin space group symbol	P 4 3 2
Hall space group symbol	P 4 2 3
Residual factor for all reflections	0.1586
Residual factor for significantly intense reflections	0.105
Weighted residual factors for significantly intense reflections	0.25
Weighted residual factors for all reflections included in the refinement	0.2838
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117935.cif
178950	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117935.cif
75073	2013-03-06	cif/ Adding structures of 4117935 via cif-deposit CGI script.	4117935.cif