Crystallography Open Database

Information card for entry 1502918

Preview

Coordinates	1502918.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C117.5 H170.9 N8 O21.5
Calculated formula	C117.5 H170.9 N8 O21.49
SMILES	Oc1c2cc3c(O)c1CN1CCN(CC1)Cc1c(O)c4cc(c1O)C(c1c(O)c5c(O)c(C(c6c(O)c7c(O)c(C(c8c(O)c(c(O)c(C4CCC)c8)CN4CCN(Cc8c(O)c(cc(C2CCC)c8O)C(CCC)c2c(O)c(c(O)c(c2)C(CCC)c2c(O)c(c(O)c(c2)C3CCC)CN2CCN(CC2)C5)CN2CCN(CC2)C7)CC4)CCC)c6)CCC)c1)CCC.OCCC.OCCC.OCCC.OCCC.O.CCCO
Title of publication	Piperazine bridged resorcinarene cages.
Authors of publication	Beyeh, N. Kodiah; Valkonen, Arto; Rissanen, Kari
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	7
Pages of publication	1392 - 1395
a	14.8499 ± 0.0002 Å
b	23.0759 ± 0.0003 Å
c	34.3415 ± 0.0005 Å
α	90°
β	99.455 ± 0.001°
γ	90°
Cell volume	11608.1 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 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	0.159
Residual factor for significantly intense reflections	0.1064
Weighted residual factors for significantly intense reflections	0.2545
Weighted residual factors for all reflections included in the refinement	0.2919
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	1502918.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502918.cif
36869	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502917, 1502918 via cif-deposit CGI script.	1502918.cif