Crystallography Open Database

Information card for entry 4101102

Preview

Coordinates	4101102.cif

Structure parameters

Formula	C132 H162 N8 Ni2 O8
Calculated formula	C132 H162 N8 Ni2 O8
SMILES	[Ni]123[N]4=C5C(=C6N3C(=CC3=[N]2C(=CC2N1C(C=C4C(=C5CC)CC)=C(C=2CC)CC)C(=C3CC)CC)C(=C6CC)CC)C#Cc1cc2Cc3cccc4Cc5cc(cc(Cc6cccc(Cc(c1)c2OCCC)c6OCCOCCOCCOCCOCCOc34)c5OCCC)C#CC1C2=[N]3[Ni]45N6C(C=C3C(=C2CC)CC)=C(C(=C6C=C2[N]4=C(C=C3N5C=1C(=C3CC)CC)C(=C2CC)CC)CC)CC.C1CCCCC1.C1CCCCC1
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
a	15.242 ± 0.001 Å
b	12.5285 ± 0.0008 Å
c	60.386 ± 0.006 Å
α	90°
β	96.158 ± 0.007°
γ	90°
Cell volume	11464.6 ± 1.6 Å³
Cell temperature	130 ± 1 K
Ambient diffraction temperature	130 ± 1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4101102.html