Crystallography Open Database

Information card for entry 1520387

1520386 << 1520387 >> 1520388

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Coordinates	1520387.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H51 N5 O13 S
Calculated formula	C48 H51 N5 O13 S
SMILES	S(=O)(=O)([O-])c1ccc(cc1)C.O(c1c2n(Cc3ccccc3)c(=Cc3[nH+]c(c(OC)c3OC)=Cc3[nH]c(c4nc(c(OC)c4OC)=Cc4c(OC)c(OC)c([nH]4)C=2)c(c3OC)OC)c1OC)C
Title of publication	β-Decamethoxysapphyrin and Its N-Benzyl Analogue.
Authors of publication	Rana, Anup; Sathish Kumar, B.; Panda, Pradeepta K.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	12
Pages of publication	3030 - 3033
a	10.656 ± 0.003 Å
b	38.925 ± 0.009 Å
c	11.435 ± 0.003 Å
α	90°
β	111.21 ± 0.03°
γ	90°
Cell volume	4422 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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
Residual factor for all reflections	0.2418
Residual factor for significantly intense reflections	0.0854
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.2325
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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