Crystallography Open Database

Information card for entry 1507001

Preview

Coordinates	1507001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H78 Cl3 F6 N3 O15.5 P3
Calculated formula	C50 H78 Cl3 F6 N3 O15.5 P3
SMILES	P(=O)(OCC)(OCC)NCc1ccc(C[NH2+]Cc2ccc(cc2)CNP(=O)(OCC)OCC)cc1.O1CCOCCOc2ccccc2OCCOCCOCCOc2ccccc2OCC1.[P](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.OC.O
Title of publication	Mild and high-yielding syntheses of diethyl phosphoramidate-stoppered [2]rotaxanes.
Authors of publication	Hung, Wei-Chung; Liao, Kang-Shyang; Liu, Yi-Hung; Peng, Shie-Ming; Chiu, Sheng-Hsien
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	23
Pages of publication	4183 - 4186
a	56.1718 ± 0.0013 Å
b	10.7872 ± 0.0002 Å
c	22.9569 ± 0.0006 Å
α	90°
β	101.543 ± 0.001°
γ	90°
Cell volume	13629.1 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2418
Residual factor for significantly intense reflections	0.1386
Weighted residual factors for significantly intense reflections	0.3632
Weighted residual factors for all reflections included in the refinement	0.4067
Goodness-of-fit parameter for all reflections included in the refinement	1.224
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507001.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507001.cif
51598	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507001 via cif-deposit CGI script.	1507001.cif