Crystallography Open Database

Information card for entry 7222068

7222067 << 7222068 >> 7222069

Preview

Coordinates	7222068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2 O4
Calculated formula	C22 H22 N2 O4
SMILES	Oc1c(c(ccc1)O)C.n1c2c(ncc1)cccc2.Oc1cccc(O)c1C
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	20.478 ± 0.004 Å
b	7.1225 ± 0.0013 Å
c	12.93 ± 0.003 Å
α	90°
β	94.578 ± 0.009°
γ	90°
Cell volume	1879.9 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1793
Weighted residual factors for all reflections included in the refinement	0.1948
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171043 (current)	2015-12-09	cif/ Updating files of 7222059, 7222060, 7222061, 7222062, 7222063, 7222064, 7222065, 7222066, 7222067, 7222068, 7222069, 7222070, 7222071, 7222072, 7222073, 7222074, 7222075, 7222076, 7222077, 7222078, 7222079, 7222080 Original log message: Adding full bibliography for 7222059--7222080.cif.	7222068.cif
155836	2015-09-10	cif/ Adding structures of 7222059, 7222060, 7222061, 7222062, 7222063, 7222064, 7222065, 7222066, 7222067, 7222068, 7222069, 7222070, 7222071, 7222072, 7222073, 7222074, 7222075, 7222076, 7222077, 7222078, 7222079, 7222080 via cif-deposit CGI script.	7222068.cif