Crystallography Open Database

Information card for entry 7224635

Preview

Coordinates	7224635.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H57 N7 O3
Calculated formula	C46 H55.5 N6.5 O3
SMILES	Oc1c2C=N[C@H]3[C@H](N=Cc4c(O)c(C=N[C@H]5[C@H](N=Cc6c(O)c(C=N[C@H]7[C@H](N=Cc1cc(c2)C)CCCC7)cc(c6)C)CCCC5)cc(c4)C)CCCC3.N#CC.Oc1c2C=N[C@@H]3[C@@H](N=Cc4c(O)c(C=N[C@@H]5[C@@H](N=Cc6c(O)c(C=N[C@@H]7[C@@H](N=Cc1cc(c2)C)CCCC7)cc(c6)C)CCCC5)cc(c4)C)CCCC3.N#CC
Title of publication	Unexpected narcissistic self-sorting at molecular and supramolecular levels in racemic chiral calixsalens
Authors of publication	Petryk, Małgorzata; Biniek, Katarzyna; Janiak, Agnieszka; Kwit, Marcin
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	26
Pages of publication	4996
a	14.1389 ± 0.0002 Å
b	20.7594 ± 0.0002 Å
c	32.7591 ± 0.0004 Å
α	90°
β	100.665 ± 0.001°
γ	90°
Cell volume	9449.2 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0632
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1496
Weighted residual factors for all reflections included in the refinement	0.1562
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185205 (current)	2016-08-07	cif/ Updating files of 7224634, 7224635, 7224636 Original log message: Adding full bibliography for 7224634--7224636.cif.	7224635.cif
178294	2016-03-18	cif/ Adding structures of 7224634, 7224635, 7224636 via cif-deposit CGI script.	7224635.cif