Crystallography Open Database

Information card for entry 7027037

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Structure parameters

Formula	C26 H30 N4 Ni
Calculated formula	C26 H30 N4 Ni
SMILES	[Ni]123N4C(C)=CC(=[N]3c3c(N1C(C)=CC(=[N]2c1cc(c(cc41)C)C)C)cc(c(c3)C)C)C
Title of publication	Confinement of C60 in an extended saddle shaped nickel(II) macrocycle
Authors of publication	Croucher, Paul D.; Nichols, Peter J.; Raston, Colin L.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	3
Pages of publication	279
a	20.285 ± 0.001 Å
b	11.546 ± 0.001 Å
c	19.059 ± 0.001 Å
α	90 ± 0.001°
β	94.853 ± 0.001°
γ	90 ± 0.001°
Cell volume	4447.8 ± 0.5 Å³
Cell temperature	298 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.046
Goodness-of-fit parameter for significantly intense reflections	2.922
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	xray
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7027037.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7027037.cif
94925	2014-01-28	cif/ Adding structures of 7027036, 7027037, 7027038 via cif-deposit CGI script.	7027037.cif