Crystallography Open Database

Information card for entry 7206009

7206008 << 7206009 >> 7206010

Preview

Coordinates	7206009.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H46 N6 O2
Calculated formula	C38 H46 N6 O2
SMILES	C1(=O)N2CN(CN1Cc1cc3cc(ccc3cc1)CN1C(=O)N(CN(C1)C(C)(C)C)Cc1cc3cc(ccc3cc1)C2)C(C)(C)C
Title of publication	A bis-urea naphthalene macrocycle displaying two crystal structures with parallel ureas
Authors of publication	Geer, Michael F.; Smith, Mark D.; Shimizu, Linda S.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	11
Pages of publication	3665
a	8.8432 ± 0.0011 Å
b	18.133 ± 0.002 Å
c	10.7628 ± 0.0013 Å
α	90°
β	111.47 ± 0.003°
γ	90°
Cell volume	1606.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0867
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	0.806
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
180391 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/60.	7206009.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206009.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206009.cif
21311	2011-06-22	../uploads/cif-deposit/cod/cif Adding structures of 7206009, 7206010, 7206011 via cif-deposit CGI script.	7206009.cif