Crystallography Open Database

Information card for entry 7103615

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Coordinates	7103615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H66 Cl2 N4
Calculated formula	C93 H66 Cl2 N4
SMILES	N1C2C(=C(C=1C(c1[nH]c(C(=C3N=C(C(C4NC(C=2c2ccccc2)=C(C=4c2ccccc2)c2ccccc2)c2ccccc2)C(=C3c2ccccc2)c2ccccc2)c2ccccc2)c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl
Title of publication	Formation of dodecaphenylporphodimethene via facile protonation of saddle-distorted dodecaphenylporphyrin.
Authors of publication	Kojima, Takahiko; Hanabusa, Kakeru; Ohkubo, Kei; Shiro, Motoo; Fukuzumi, Shunichi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2008
Journal issue	48
Pages of publication	6513 - 6515
a	15.042 ± 0.003 Å
b	25.066 ± 0.009 Å
c	19.584 ± 0.004 Å
α	90°
β	111.594 ± 0.005°
γ	90°
Cell volume	6866 ± 3 Å³
Cell temperature	123.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.2372
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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