Crystallography Open Database

Information card for entry 7222076

7222075 << 7222076 >> 7222077

Preview

Coordinates	7222076.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H26 N2 O2
Calculated formula	C33 H26 N2 O2
SMILES	Oc1c(c(O)ccc1)C.n1c2c(cc3c1cccc3)cccc2.c12nc3c(cc1cccc2)cccc3
Title of publication	Combinatorial crystal synthesis of ternary solids based on 2-methylresorcinol
Authors of publication	Mir, Niyaz A.; Dubey, Ritesh; Tothadi, Srinu; Desiraju, Gautam R.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	41
Pages of publication	7866
a	9.097 ± 0.017 Å
b	12.117 ± 0.019 Å
c	12.53 ± 0.02 Å
α	73.19 ± 0.05°
β	81.98 ± 0.05°
γ	75.42 ± 0.05°
Cell volume	1276 ± 4 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	0.2668
Residual factor for significantly intense reflections	0.1231
Weighted residual factors for significantly intense reflections	0.2833
Weighted residual factors for all reflections included in the refinement	0.3809
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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