Crystallography Open Database

Information card for entry 7221901

7221900 << 7221901 >> 7221902

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Coordinates	7221901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H45 N9
Calculated formula	C51 H45 N9
SMILES	n1(Cc2c(c(c(c(c2CC)Cn2c3ccccc3nc2c2ncccc2)CC)Cn2c3ccccc3nc2c2ncccc2)CC)c2ccccc2nc1c1ncccc1
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	11.0412 ± 0.0008 Å
b	14.3405 ± 0.0014 Å
c	16.4975 ± 0.0018 Å
α	108.993 ± 0.009°
β	107.036 ± 0.008°
γ	99.777 ± 0.007°
Cell volume	2257.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1378
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1835
Goodness-of-fit parameter for all reflections included in the refinement	0.878
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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