Crystallography Open Database

Information card for entry 2242174

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Structure parameters

Common name	[Co(T(N-18C6)PP)]
Chemical name	(5-{3-[(1,4,7,10,13-Pentaoxa-16-azacyclooctadecan-16-yl)carbonylamino]phenyl}- 10,15,20-triphenylporphyrinato)cobalt(II)
Formula	C57 H52 Co N6 O6
Calculated formula	C57 H52 Co N6 O6
SMILES	[Co]1234[n]5c6ccc5=C(c5n1c(cc5)C(=c1[n]2c(cc1)C(=c1n3c(=C6c2ccccc2NC(=O)N2CCOCC[O]4CCOCCOCCOCC2)cc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Crystal structure of (5-{3-[(1,4,7,10,13-pentaoxa-16-azacyclooctadecan-16-yl)carbonylamino]phenyl}-10,15,20-triphenylporphyrinato)cobalt(II)
Authors of publication	Wu, Qi; He, Mingrui; Li, Jianfeng
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	7
Pages of publication	963 - 966
a	17.2445 ± 0.0006 Å
b	14.1398 ± 0.0005 Å
c	19.6452 ± 0.0007 Å
α	90°
β	93.3307 ± 0.0012°
γ	90°
Cell volume	4782.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1057
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199144 (current)	2017-07-25	cif/ hkl/ Adding structures of 2242174 via cif-deposit CGI script.	2242174.cif 2242174.hkl