Crystallography Open Database

Information card for entry 1516426

Preview

Coordinates	1516426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C166 H64 N12 Ni2
Calculated formula	C166 H64 N12 Ni2
SMILES	[Ni]123[n]4c5=C(c6n3c(C3=c7[n]2c(C(=c2n1c(=C(c4cc5)c1cccc(c1)C#CC#Cc1cccc(C4=c5[n]8[Ni]9%10n%11c(=C(c8cc5)c5ccncc5)ccc%11=C(c5[n]9c(=C(c8n%10c4cc8)c4ccncc4)cc5)c4cccc(c4)C#CC#Cc4cccc3c4)c1)cc2)c1ccncc1)cc7)cc6)c1ccncc1.Cc1ccccc1.c12c3c4c5c6c7c8c9c5c5c4c4c%10c3c3c%11c%12c%10c%10c%13c%14c%12c%12c%11c%11c(c%15c(c16)c7c1c6c8c7c8c%16c6c6c%17c%18c%16c%16c8c8c(c5c(c4%10)c8c%13c%16c%14c%18c%12c%17c%11c%15c16)c97)c23.Cc1ccccc1
Title of publication	Anisotropic High Electron Mobility and Photodynamics of a Self-Assembled Porphyrin Nanotube Including C60Molecules
Authors of publication	Nobukuni, Hirofumi; Tani, Fumito; Shimazaki, Yuichi; Naruta, Yoshinori; Ohkubo, Kei; Nakanishi, Tatsuaki; Kojima, Takahiko; Fukuzumi, Shunichi; Seki, Shu
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2009
Journal volume	113
Journal issue	45
Pages of publication	19694
a	36.842 ± 0.004 Å
b	14.498 ± 0.002 Å
c	24.607 ± 0.004 Å
α	90°
β	115.396 ± 0.005°
γ	90°
Cell volume	11873 ± 3 Å³
Cell temperature	133.2 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	0.0767
Weighted residual factors for all reflections included in the refinement	0.2024
Goodness-of-fit parameter for all reflections included in the refinement	1.513
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1516426.cif
114857	2014-05-29	cif/ Adding structures of 1516426 via cif-deposit CGI script.	1516426.cif