Crystallography Open Database

Information card for entry 1504810

Preview

Coordinates	1504810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H29 N O4
Calculated formula	C45 H29 N O4
SMILES	C1(=O)[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1ccccc1Oc1ccccc1)c1ccccc1.C1(=O)[C@]2([C@@H]3C(=O)N(C(=O)[C@@H]3[C@@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1ccccc1Oc1ccccc1)c1ccccc1
Title of publication	A rigid molecular balance for measuring face-to-face arene-arene interactions.
Authors of publication	Carroll, William R.; Pellechia, Perry; Shimizu, Ken D.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	16
Pages of publication	3547 - 3550
a	10.2613 ± 0.0008 Å
b	11.3569 ± 0.0008 Å
c	14.5224 ± 0.0011 Å
α	103.388 ± 0.001°
β	105.69 ± 0.002°
γ	92.69 ± 0.002°
Cell volume	1574.2 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0696
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504810.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504810.cif
42384	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504810 via cif-deposit CGI script.	1504810.cif