Crystallography Open Database

Information card for entry 7221900

7221899 << 7221900 >> 7221901

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Coordinates	7221900.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H42 N6 S3
Calculated formula	C48 H42 N6 S3
SMILES	s1c(c2n(Cc3c(c(c(c(c3CC)Cn3c4ccccc4nc3c3sccc3)CC)Cn3c4ccccc4nc3c3cccs3)CC)c3ccccc3n2)ccc1
Title of publication	Steric group enforced aromatic cyclic trimer conformer in tripodal molecules
Authors of publication	Shankar, Deval sathiyashivan; Shankar, Bhaskaran; Rajakannu, Palanisamy; Vishnoi, Pratap; Masram, Dhanraj T.; Malaichamy, Sathiyendiran
Journal of publication	RSC Adv.
Year of publication	2015
a	9.8655 ± 0.0016 Å
b	11.631 ± 0.002 Å
c	19.33 ± 0.004 Å
α	89.169 ± 0.008°
β	83.089 ± 0.008°
γ	73.788 ± 0.006°
Cell volume	2113.9 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1568
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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